Molecule SMILES: OC1CC23CC12CC=C3
Rotational constants A, B, C (GHz): 3.3278, 1.49821, 1.33547
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1016.9243
Zero-point vibrational energy (Hartree): 0.160672
Internal energy at 0 K (Hartree): -385.855219
Internal energy at 298.15 K (Hartree): -385.847766
Enthalpy at 298.15 K (Hartree): -385.846822
Free energy at 298.15 K (Hartree): -385.88665
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1891.145208606
Atomization energy at 298.15 K (kcal/mol): -1903.355906237
Atomization enthalpy at 298.15 K (kcal/mol): -1914.024814255
Atomization free energy at 298.15 K (kcal/mol): -1761.613545808