Molecule SMILES: CCC1CC=CC1O
Rotational constants A, B, C (GHz): 3.22447, 1.61576, 1.19404
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1060.9094
Zero-point vibrational energy (Hartree): 0.17762
Internal energy at 0 K (Hartree): -349.018903
Internal energy at 298.15 K (Hartree): -349.010525
Enthalpy at 298.15 K (Hartree): -349.009581
Free energy at 298.15 K (Hartree): -349.051691
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1897.3638227961
Atomization energy at 298.15 K (kcal/mol): -1909.881999837
Atomization enthalpy at 298.15 K (kcal/mol): -1921.144531369
Atomization free energy at 298.15 K (kcal/mol): -1764.4398463441