Molecule SMILES: CC12CC1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.5055, 1.58212, 1.38782
Dipole moment mu (Debye): 0.214
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.1022
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 1020.7006
Zero-point vibrational energy (Hartree): 0.184946
Internal energy at 0 K (Hartree): -349.900892
Internal energy at 298.15 K (Hartree): -349.893859
Enthalpy at 298.15 K (Hartree): -349.892915
Free energy at 298.15 K (Hartree): -349.931756
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -2056.138660012
Atomization energy at 298.15 K (kcal/mol): -2070.3906444201
Atomization enthalpy at 298.15 K (kcal/mol): -2082.245544448
Atomization free energy at 298.15 K (kcal/mol): -1913.1362615111