Molecule SMILES: CC(=NO)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.21534, 1.42535, 1.01707
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1195.9533
Zero-point vibrational energy (Hartree): 0.143827
Internal energy at 0 K (Hartree): -476.159105
Internal energy at 298.15 K (Hartree): -476.149318
Enthalpy at 298.15 K (Hartree): -476.148374
Free energy at 298.15 K (Hartree): -476.193813
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -1659.8805317101
Atomization energy at 298.15 K (kcal/mol): -1669.736188064
Atomization enthalpy at 298.15 K (kcal/mol): -1679.812100077
Atomization free energy at 298.15 K (kcal/mol): -1538.270542528