Molecule SMILES: OC12CC(C1)C2OC=O
Rotational constants A, B, C (GHz): 3.46461, 1.03163, 0.93169
Dipole moment mu (Debye): 2.7177
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1269.5411
Zero-point vibrational energy (Hartree): 0.135034
Internal energy at 0 K (Hartree): -458.93299
Internal energy at 298.15 K (Hartree): -458.924766
Enthalpy at 298.15 K (Hartree): -458.923821
Free energy at 298.15 K (Hartree): -458.966908
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1666.9381254331
Atomization energy at 298.15 K (kcal/mol): -1676.886653119
Atomization enthalpy at 298.15 K (kcal/mol): -1686.368941618
Atomization free energy at 298.15 K (kcal/mol): -1551.8259919461