Molecule SMILES: O=C1COC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.98987, 1.51009, 1.15814
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1022.9797
Zero-point vibrational energy (Hartree): 0.113282
Internal energy at 0 K (Hartree): -457.804238
Internal energy at 298.15 K (Hartree): -457.796799
Enthalpy at 298.15 K (Hartree): -457.795855
Free energy at 298.15 K (Hartree): -457.836761
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1586.4877065791
Atomization energy at 298.15 K (kcal/mol): -1595.1517233421
Atomization enthalpy at 298.15 K (kcal/mol): -1603.4486473401
Atomization free energy at 298.15 K (kcal/mol): -1483.8711598091