Molecule SMILES: CC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.9641, 2.37443, 1.82759
Dipole moment mu (Debye): 0.2469
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 839.9834
Zero-point vibrational energy (Hartree): 0.178198
Internal energy at 0 K (Hartree): -311.821891
Internal energy at 298.15 K (Hartree): -311.814841
Enthalpy at 298.15 K (Hartree): -311.813897
Free energy at 298.15 K (Hartree): -311.852432
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1910.412872451
Atomization energy at 298.15 K (kcal/mol): -1923.7650089531
Atomization enthalpy at 298.15 K (kcal/mol): -1935.027540485
Atomization free energy at 298.15 K (kcal/mol): -1776.3349069481