Molecule SMILES: CC1CC1C
Rotational constants A, B, C (GHz): 7.14221, 4.37083, 3.30265
Dipole moment mu (Debye): 0.1023
Isotropic polarizability alpha (Bohr^3): 52.92
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3573
Electronic spatial extent r2 (Bohr^2): 465.3301
Zero-point vibrational energy (Hartree): 0.137341
Internal energy at 0 K (Hartree): -196.406419
Internal energy at 298.15 K (Hartree): -196.40034
Enthalpy at 298.15 K (Hartree): -196.399396
Free energy at 298.15 K (Hartree): -196.435152
Heat capacity at 298.15 K (cal/mol K): 22.005
Atomization energy at 0 K (kcal/mol): -1361.587225961
Atomization energy at 298.15 K (kcal/mol): -1371.104027455
Atomization enthalpy at 298.15 K (kcal/mol): -1379.403461489
Atomization free energy at 298.15 K (kcal/mol): -1267.127041173