Molecule SMILES: CC1OC1(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.77834, 1.31364, 1.0164
Dipole moment mu (Debye): 4.1314
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1182.8285
Zero-point vibrational energy (Hartree): 0.132519
Internal energy at 0 K (Hartree): -458.921974
Internal energy at 298.15 K (Hartree): -458.912935
Enthalpy at 298.15 K (Hartree): -458.911991
Free energy at 298.15 K (Hartree): -458.956176
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1660.0254862891
Atomization energy at 298.15 K (kcal/mol): -1669.4625941401
Atomization enthalpy at 298.15 K (kcal/mol): -1678.9455101481
Atomization free energy at 298.15 K (kcal/mol): -1545.0915653581