Molecule SMILES: CC1CCC(=C1)C1CO1
Rotational constants A, B, C (GHz): 4.32777, 0.90159, 0.81845
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1472.8799
Zero-point vibrational energy (Hartree): 0.182913
Internal energy at 0 K (Hartree): -387.088896
Internal energy at 298.15 K (Hartree): -387.080087
Enthalpy at 298.15 K (Hartree): -387.079143
Free energy at 298.15 K (Hartree): -387.122723
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -2037.437009285
Atomization energy at 298.15 K (kcal/mol): -2050.5739102001
Atomization enthalpy at 298.15 K (kcal/mol): -2062.428810228
Atomization free energy at 298.15 K (kcal/mol): -1896.0378962791