Molecule SMILES: CC1=CCC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.54972, 0.9982, 0.86517
Dipole moment mu (Debye): 1.6195
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1404.9966
Zero-point vibrational energy (Hartree): 0.182588
Internal energy at 0 K (Hartree): -387.088832
Internal energy at 298.15 K (Hartree): -387.079958
Enthalpy at 298.15 K (Hartree): -387.079014
Free energy at 298.15 K (Hartree): -387.122968
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -2037.3968487091
Atomization energy at 298.15 K (kcal/mol): -2050.4929615391
Atomization enthalpy at 298.15 K (kcal/mol): -2062.347861567
Atomization free energy at 298.15 K (kcal/mol): -1896.1916359841