Molecule SMILES: O=C1CC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.84482, 1.61287, 1.43265
Dipole moment mu (Debye): 2.8605
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 990.2898
Zero-point vibrational energy (Hartree): 0.160458
Internal energy at 0 K (Hartree): -385.860319
Internal energy at 298.15 K (Hartree): -385.85309
Enthalpy at 298.15 K (Hartree): -385.852146
Free energy at 298.15 K (Hartree): -385.892304
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1894.3455045061
Atomization energy at 298.15 K (kcal/mol): -1906.6967641531
Atomization enthalpy at 298.15 K (kcal/mol): -1917.365672171
Atomization free energy at 298.15 K (kcal/mol): -1765.161481694