Molecule SMILES: CC1OC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.51884, 1.74216, 1.16772
Dipole moment mu (Debye): 5.4321
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1050.2136
Zero-point vibrational energy (Hartree): 0.136254
Internal energy at 0 K (Hartree): -458.99616
Internal energy at 298.15 K (Hartree): -458.988403
Enthalpy at 298.15 K (Hartree): -458.987459
Free energy at 298.15 K (Hartree): -459.028577
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1706.577868963
Atomization energy at 298.15 K (kcal/mol): -1716.8194433521
Atomization enthalpy at 298.15 K (kcal/mol): -1726.3023593601
Atomization free energy at 298.15 K (kcal/mol): -1590.523844467