Molecule SMILES: CC12CC1C1CC21C
Rotational constants A, B, C (GHz): 2.89343, 2.37302, 1.60988
Dipole moment mu (Debye): 0.4368
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 886.602
Zero-point vibrational energy (Hartree): 0.176479
Internal energy at 0 K (Hartree): -311.808108
Internal energy at 298.15 K (Hartree): -311.800256
Enthalpy at 298.15 K (Hartree): -311.799311
Free energy at 298.15 K (Hartree): -311.839481
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1901.763915904
Atomization energy at 298.15 K (kcal/mol): -1914.612790188
Atomization enthalpy at 298.15 K (kcal/mol): -1925.874694211
Atomization free energy at 298.15 K (kcal/mol): -1768.208037889