Molecule SMILES: O=C1NC2C3CN3C12
Rotational constants A, B, C (GHz): 4.2478, 2.13345, 1.87122
Dipole moment mu (Debye): 3.9656
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 723.0815
Zero-point vibrational energy (Hartree): 0.108965
Internal energy at 0 K (Hartree): -378.671373
Internal energy at 298.15 K (Hartree): -378.665425
Enthalpy at 298.15 K (Hartree): -378.664481
Free energy at 298.15 K (Hartree): -378.701284
Heat capacity at 298.15 K (cal/mol K): 23.598
Atomization energy at 0 K (kcal/mol): -1382.762517166
Atomization energy at 298.15 K (kcal/mol): -1391.472969595
Atomization enthalpy at 298.15 K (kcal/mol): -1399.177525097
Atomization free energy at 298.15 K (kcal/mol): -1287.529868799