Molecule SMILES: CC1CCC=C1CO
Rotational constants A, B, C (GHz): 2.95718, 1.64829, 1.11599
Dipole moment mu (Debye): 1.4853
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1098.3067
Zero-point vibrational energy (Hartree): 0.1771
Internal energy at 0 K (Hartree): -349.018586
Internal energy at 298.15 K (Hartree): -349.009894
Enthalpy at 298.15 K (Hartree): -349.008949
Free energy at 298.15 K (Hartree): -349.051799
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1897.1649024431
Atomization energy at 298.15 K (kcal/mol): -1909.486041658
Atomization enthalpy at 298.15 K (kcal/mol): -1920.747945681
Atomization free energy at 298.15 K (kcal/mol): -1764.5076173161