Molecule SMILES: CC12CC=CC3CC1C23
Rotational constants A, B, C (GHz): 2.58555, 1.90586, 1.37249
Dipole moment mu (Debye): 0.2737
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1019.7449
Zero-point vibrational energy (Hartree): 0.185005
Internal energy at 0 K (Hartree): -349.942547
Internal energy at 298.15 K (Hartree): -349.9351
Enthalpy at 298.15 K (Hartree): -349.934156
Free energy at 298.15 K (Hartree): -349.973792
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -2082.277547407
Atomization energy at 298.15 K (kcal/mol): -2096.2697430891
Atomization enthalpy at 298.15 K (kcal/mol): -2108.124643117
Atomization free energy at 298.15 K (kcal/mol): -1939.5142298351