Molecule SMILES: CC1C=CCC1CO
Rotational constants A, B, C (GHz): 2.79257, 1.81177, 1.24605
Dipole moment mu (Debye): 1.2385
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1024.3867
Zero-point vibrational energy (Hartree): 0.177735
Internal energy at 0 K (Hartree): -349.012151
Internal energy at 298.15 K (Hartree): -349.003818
Enthalpy at 298.15 K (Hartree): -349.002873
Free energy at 298.15 K (Hartree): -349.044678
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1893.1268820281
Atomization energy at 298.15 K (kcal/mol): -1905.6732969741
Atomization enthalpy at 298.15 K (kcal/mol): -1916.935200997
Atomization free energy at 298.15 K (kcal/mol): -1760.039125727