Molecule SMILES: CC1C=C2CC3C1C23C
Rotational constants A, B, C (GHz): 2.89144, 1.51094, 1.32104
Dipole moment mu (Debye): 0.8673
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1093.9358
Zero-point vibrational energy (Hartree): 0.182204
Internal energy at 0 K (Hartree): -349.864147
Internal energy at 298.15 K (Hartree): -349.855902
Enthalpy at 298.15 K (Hartree): -349.854958
Free energy at 298.15 K (Hartree): -349.896357
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -2033.080841807
Atomization energy at 298.15 K (kcal/mol): -2046.5722853071
Atomization enthalpy at 298.15 K (kcal/mol): -2058.427185335
Atomization free energy at 298.15 K (kcal/mol): -1890.9230704201