Molecule SMILES: CC1CC2CCC2C1C
Rotational constants A, B, C (GHz): 2.12786, 1.62851, 1.31883
Dipole moment mu (Debye): 0.2332
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1160.8176
Zero-point vibrational energy (Hartree): 0.231174
Internal energy at 0 K (Hartree): -352.366737
Internal energy at 298.15 K (Hartree): -352.357821
Enthalpy at 298.15 K (Hartree): -352.356877
Free energy at 298.15 K (Hartree): -352.399664
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -2347.775350289
Atomization energy at 298.15 K (kcal/mol): -2364.3999462261
Atomization enthalpy at 298.15 K (kcal/mol): -2378.626830274
Atomization free energy at 298.15 K (kcal/mol): -2179.325579311