Molecule SMILES: CC1C2C3CCC2C13C
Rotational constants A, B, C (GHz): 2.75689, 1.52556, 1.32275
Dipole moment mu (Debye): 0.1745
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3611
Electronic spatial extent r2 (Bohr^2): 1116.5236
Zero-point vibrational energy (Hartree): 0.207153
Internal energy at 0 K (Hartree): -351.13693
Internal energy at 298.15 K (Hartree): -351.12853
Enthalpy at 298.15 K (Hartree): -351.127586
Free energy at 298.15 K (Hartree): -351.169251
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2203.9120094401
Atomization energy at 298.15 K (kcal/mol): -2219.0832945331
Atomization enthalpy at 298.15 K (kcal/mol): -2232.124186571
Atomization free energy at 298.15 K (kcal/mol): -2048.45292978