Molecule SMILES: C1CC1C1CC=CC1
Rotational constants A, B, C (GHz): 4.55312, 1.40521, 1.20945
Dipole moment mu (Debye): 0.069
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1056.4285
Zero-point vibrational energy (Hartree): 0.178719
Internal energy at 0 K (Hartree): -311.869216
Internal energy at 298.15 K (Hartree): -311.861661
Enthalpy at 298.15 K (Hartree): -311.860716
Free energy at 298.15 K (Hartree): -311.901487
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1940.109735876
Atomization energy at 298.15 K (kcal/mol): -1953.1449803331
Atomization enthalpy at 298.15 K (kcal/mol): -1964.406884356
Atomization free energy at 298.15 K (kcal/mol): -1807.117360943