Molecule SMILES: CC1CC11C=CCC1C
Rotational constants A, B, C (GHz): 2.31794, 1.45845, 1.11803
Dipole moment mu (Debye): 0.2055
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1231.4841
Zero-point vibrational energy (Hartree): 0.205989
Internal energy at 0 K (Hartree): -351.164273
Internal energy at 298.15 K (Hartree): -351.155122
Enthalpy at 298.15 K (Hartree): -351.154178
Free energy at 298.15 K (Hartree): -351.197794
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -2221.069988027
Atomization energy at 298.15 K (kcal/mol): -2235.7700138611
Atomization enthalpy at 298.15 K (kcal/mol): -2248.810905899
Atomization free energy at 298.15 K (kcal/mol): -2066.363919167