Molecule SMILES: CC12CC1CN1CC21
Rotational constants A, B, C (GHz): 3.44827, 2.10265, 1.7641
Dipole moment mu (Debye): 1.4851
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 840.3965
Zero-point vibrational energy (Hartree): 0.16737
Internal energy at 0 K (Hartree): -327.89272
Internal energy at 298.15 K (Hartree): -327.885795
Enthalpy at 298.15 K (Hartree): -327.884851
Free energy at 298.15 K (Hartree): -327.923253
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1806.254536068
Atomization energy at 298.15 K (kcal/mol): -1818.795930942
Atomization enthalpy at 298.15 K (kcal/mol): -1829.465466469
Atomization free energy at 298.15 K (kcal/mol): -1678.5489244601