Molecule SMILES: C1C(=O)COCO1
Rotational constants A, B, C (GHz): 4.77048, 2.66371, 1.81645
Dipole moment mu (Debye): 1.9882
Isotropic polarizability alpha (Bohr^3): 49.73
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 658.5511
Zero-point vibrational energy (Hartree): 0.102319
Internal energy at 0 K (Hartree): -381.594735
Internal energy at 298.15 K (Hartree): -381.588656
Enthalpy at 298.15 K (Hartree): -381.587712
Free energy at 298.15 K (Hartree): -381.624962
Heat capacity at 298.15 K (cal/mol K): 21.9
Atomization energy at 0 K (kcal/mol): -1262.7187904481
Atomization energy at 298.15 K (kcal/mol): -1270.457858945
Atomization enthalpy at 298.15 K (kcal/mol): -1277.570045951
Atomization free energy at 298.15 K (kcal/mol): -1176.915719824