Molecule SMILES: O=C1C2NC2C2NC12
Rotational constants A, B, C (GHz): 3.25634, 2.59599, 1.74211
Dipole moment mu (Debye): 3.9737
Isotropic polarizability alpha (Bohr^3): 60.98
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 738.3068
Zero-point vibrational energy (Hartree): 0.10927
Internal energy at 0 K (Hartree): -378.671129
Internal energy at 298.15 K (Hartree): -378.665153
Enthalpy at 298.15 K (Hartree): -378.664209
Free energy at 298.15 K (Hartree): -378.701117
Heat capacity at 298.15 K (cal/mol K): 23.69
Atomization energy at 0 K (kcal/mol): -1382.60940497
Atomization energy at 298.15 K (kcal/mol): -1391.302287147
Atomization enthalpy at 298.15 K (kcal/mol): -1399.006842649
Atomization free energy at 298.15 K (kcal/mol): -1287.425074796