Molecule SMILES: CC12CC1C1(C)CC21
Rotational constants A, B, C (GHz): 3.62611, 1.69291, 1.65465
Dipole moment mu (Debye): 0.3743
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 932.8729
Zero-point vibrational energy (Hartree): 0.176346
Internal energy at 0 K (Hartree): -311.809874
Internal energy at 298.15 K (Hartree): -311.80202
Enthalpy at 298.15 K (Hartree): -311.801076
Free energy at 298.15 K (Hartree): -311.841243
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1902.872096798
Atomization energy at 298.15 K (kcal/mol): -1915.7197160641
Atomization enthalpy at 298.15 K (kcal/mol): -1926.982247596
Atomization free energy at 298.15 K (kcal/mol): -1769.3137087471