Molecule SMILES: OC1CC=CC1O
Rotational constants A, B, C (GHz): 3.721, 3.03359, 1.93442
Dipole moment mu (Debye): 1.0376
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 672.6549
Zero-point vibrational energy (Hartree): 0.126112
Internal energy at 0 K (Hartree): -345.658313
Internal energy at 298.15 K (Hartree): -345.651648
Enthalpy at 298.15 K (Hartree): -345.650704
Free energy at 298.15 K (Hartree): -345.688964
Heat capacity at 298.15 K (cal/mol K): 25.052
Atomization energy at 0 K (kcal/mol): -1438.9477904991
Atomization energy at 298.15 K (kcal/mol): -1448.096871719
Atomization enthalpy at 298.15 K (kcal/mol): -1456.395050735
Atomization free energy at 298.15 K (kcal/mol): -1340.295845591