Molecule SMILES: CC1CN1CC1CN1C
Rotational constants A, B, C (GHz): 3.52531, 0.83461, 0.81375
Dipole moment mu (Debye): 2.1832
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1571.0788
Zero-point vibrational energy (Hartree): 0.204551
Internal energy at 0 K (Hartree): -384.403014
Internal energy at 298.15 K (Hartree): -384.392981
Enthalpy at 298.15 K (Hartree): -384.392037
Free energy at 298.15 K (Hartree): -384.438799
Heat capacity at 298.15 K (cal/mol K): 36.965
Atomization energy at 0 K (kcal/mol): -2073.331151594
Atomization energy at 298.15 K (kcal/mol): -2087.4764594721
Atomization enthalpy at 298.15 K (kcal/mol): -2100.51735151
Atomization free energy at 298.15 K (kcal/mol): -1919.4295492721