Molecule SMILES: CC1N2CC(C)(C)C12C
Rotational constants A, B, C (GHz): 2.13979, 1.5558, 1.30118
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1178.4798
Zero-point vibrational energy (Hartree): 0.215811
Internal energy at 0 K (Hartree): -368.381197
Internal energy at 298.15 K (Hartree): -368.371112
Enthalpy at 298.15 K (Hartree): -368.370168
Free energy at 298.15 K (Hartree): -368.415053
Heat capacity at 298.15 K (cal/mol K): 39.239
Atomization energy at 0 K (kcal/mol): -2208.244959085
Atomization energy at 298.15 K (kcal/mol): -2223.246816748
Atomization enthalpy at 298.15 K (kcal/mol): -2236.880704791
Atomization free energy at 298.15 K (kcal/mol): -2046.755517935