Molecule SMILES: CC1=C2CCC2C(O)C1
Rotational constants A, B, C (GHz): 2.05121, 1.79908, 1.15563
Dipole moment mu (Debye): 1.5371
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1147.5868
Zero-point vibrational energy (Hartree): 0.183056
Internal energy at 0 K (Hartree): -387.080237
Internal energy at 298.15 K (Hartree): -387.071647
Enthalpy at 298.15 K (Hartree): -387.070703
Free energy at 298.15 K (Hartree): -387.113082
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -2032.0034088541
Atomization energy at 298.15 K (kcal/mol): -2045.2777342401
Atomization enthalpy at 298.15 K (kcal/mol): -2057.132634268
Atomization free energy at 298.15 K (kcal/mol): -1889.9880820101