Molecule SMILES: CC12CC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.61975, 2.37269, 1.80242
Dipole moment mu (Debye): 0.0798
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 869.92
Zero-point vibrational energy (Hartree): 0.177133
Internal energy at 0 K (Hartree): -311.836694
Internal energy at 298.15 K (Hartree): -311.828933
Enthalpy at 298.15 K (Hartree): -311.827989
Free energy at 298.15 K (Hartree): -311.86797
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1919.7018881781
Atomization energy at 298.15 K (kcal/mol): -1932.6078657811
Atomization enthalpy at 298.15 K (kcal/mol): -1943.870397313
Atomization free energy at 298.15 K (kcal/mol): -1786.0851417901