Molecule SMILES: O=C1CC2CCN2C1
Rotational constants A, B, C (GHz): 4.52831, 1.721, 1.43879
Dipole moment mu (Debye): 2.47
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 881.839
Zero-point vibrational energy (Hartree): 0.143698
Internal energy at 0 K (Hartree): -363.865471
Internal energy at 298.15 K (Hartree): -363.858675
Enthalpy at 298.15 K (Hartree): -363.857731
Free energy at 298.15 K (Hartree): -363.89708
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1652.8223104781
Atomization energy at 298.15 K (kcal/mol): -1663.6669210161
Atomization enthalpy at 298.15 K (kcal/mol): -1673.150464533
Atomization free energy at 298.15 K (kcal/mol): -1538.906836654