Molecule SMILES: ON=C1C(O)CC11CC1
Rotational constants A, B, C (GHz): 2.55665, 1.37676, 0.99755
Dipole moment mu (Debye): 1.1206
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1198.9923
Zero-point vibrational energy (Hartree): 0.146082
Internal energy at 0 K (Hartree): -439.012124
Internal energy at 298.15 K (Hartree): -439.003213
Enthalpy at 298.15 K (Hartree): -439.002269
Free energy at 298.15 K (Hartree): -439.045772
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1704.324484144
Atomization energy at 298.15 K (kcal/mol): -1714.7304658911
Atomization enthalpy at 298.15 K (kcal/mol): -1724.806377904
Atomization free energy at 298.15 K (kcal/mol): -1582.305359094