Molecule SMILES: CC1C=CCC1O
Rotational constants A, B, C (GHz): 3.69315, 2.83267, 1.9254
Dipole moment mu (Debye): 1.4225
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 717.8522
Zero-point vibrational energy (Hartree): 0.149007
Internal energy at 0 K (Hartree): -309.730966
Internal energy at 298.15 K (Hartree): -309.723982
Enthalpy at 298.15 K (Hartree): -309.723037
Free energy at 298.15 K (Hartree): -309.761531
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1620.8714347251
Atomization energy at 298.15 K (kcal/mol): -1631.598073571
Atomization enthalpy at 298.15 K (kcal/mol): -1641.081617088
Atomization free energy at 298.15 K (kcal/mol): -1509.050585943