Molecule SMILES: ON=C1CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.48868, 1.31025, 0.96328
Dipole moment mu (Debye): 3.3173
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1191.1896
Zero-point vibrational energy (Hartree): 0.122696
Internal energy at 0 K (Hartree): -475.007898
Internal energy at 298.15 K (Hartree): -474.999334
Enthalpy at 298.15 K (Hartree): -474.99839
Free energy at 298.15 K (Hartree): -475.041583
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1565.3393982611
Atomization energy at 298.15 K (kcal/mol): -1574.185392634
Atomization enthalpy at 298.15 K (kcal/mol): -1583.075312637
Atomization free energy at 298.15 K (kcal/mol): -1456.458429144