Molecule SMILES: O=C1C=CCC11CO1
Rotational constants A, B, C (GHz): 3.25503, 2.38939, 1.53045
Dipole moment mu (Debye): 4.1059
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 799.0463
Zero-point vibrational energy (Hartree): 0.107463
Internal energy at 0 K (Hartree): -382.548905
Internal energy at 298.15 K (Hartree): -382.542331
Enthalpy at 298.15 K (Hartree): -382.541386
Free energy at 298.15 K (Hartree): -382.579776
Heat capacity at 298.15 K (cal/mol K): 24.777
Atomization energy at 0 K (kcal/mol): -1466.787854793
Atomization energy at 298.15 K (kcal/mol): -1475.106114097
Atomization enthalpy at 298.15 K (kcal/mol): -1482.81004209
Atomization free energy at 298.15 K (kcal/mol): -1372.517805232