Molecule SMILES: O=CNCC1C2CCN12
Rotational constants A, B, C (GHz): 3.16361, 1.16736, 1.00223
Dipole moment mu (Debye): 3.2188
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1222.828
Zero-point vibrational energy (Hartree): 0.160882
Internal energy at 0 K (Hartree): -419.179133
Internal energy at 298.15 K (Hartree): -419.170734
Enthalpy at 298.15 K (Hartree): -419.169789
Free energy at 298.15 K (Hartree): -419.212911
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1796.85319623
Atomization energy at 298.15 K (kcal/mol): -1808.4690153291
Atomization enthalpy at 298.15 K (kcal/mol): -1819.137295838
Atomization free energy at 298.15 K (kcal/mol): -1668.178083217