Molecule SMILES: OC(CC=O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.32884, 0.9257, 0.82409
Dipole moment mu (Debye): 2.7747
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1412.9561
Zero-point vibrational energy (Hartree): 0.155478
Internal energy at 0 K (Hartree): -460.148405
Internal energy at 298.15 K (Hartree): -460.138383
Enthalpy at 298.15 K (Hartree): -460.137439
Free energy at 298.15 K (Hartree): -460.183962
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -1801.7703567541
Atomization energy at 298.15 K (kcal/mol): -1812.367728746
Atomization enthalpy at 298.15 K (kcal/mol): -1823.036636764
Atomization free energy at 298.15 K (kcal/mol): -1674.315748746