Molecule SMILES: ON=C1C(O)CC1O
Rotational constants A, B, C (GHz): 2.85195, 1.86506, 1.24602
Dipole moment mu (Debye): 2.1197
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 942.6517
Zero-point vibrational energy (Hartree): 0.116653
Internal energy at 0 K (Hartree): -436.866149
Internal energy at 298.15 K (Hartree): -436.85771
Enthalpy at 298.15 K (Hartree): -436.856766
Free energy at 298.15 K (Hartree): -436.899112
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1380.238675968
Atomization energy at 298.15 K (kcal/mol): -1388.273928713
Atomization enthalpy at 298.15 K (kcal/mol): -1396.57148022
Atomization free energy at 298.15 K (kcal/mol): -1280.031763758