Molecule SMILES: CC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 3.2902, 2.03797, 1.63454
Dipole moment mu (Debye): 0.1006
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 911.2146
Zero-point vibrational energy (Hartree): 0.203232
Internal energy at 0 K (Hartree): -313.08212
Internal energy at 298.15 K (Hartree): -313.074789
Enthalpy at 298.15 K (Hartree): -313.073844
Free energy at 298.15 K (Hartree): -313.112941
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -2073.366292098
Atomization energy at 298.15 K (kcal/mol): -2088.3192040591
Atomization enthalpy at 298.15 K (kcal/mol): -2100.767100092
Atomization free energy at 298.15 K (kcal/mol): -1926.093067343