Molecule SMILES: O=C1NC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.89519, 1.78441, 1.56825
Dipole moment mu (Debye): 4.5978
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 838.2793
Zero-point vibrational energy (Hartree): 0.116113
Internal energy at 0 K (Hartree): -416.7737
Internal energy at 298.15 K (Hartree): -416.767918
Enthalpy at 298.15 K (Hartree): -416.766973
Free energy at 298.15 K (Hartree): -416.803676
Heat capacity at 298.15 K (cal/mol K): 24.318
Atomization energy at 0 K (kcal/mol): -1543.1255796611
Atomization energy at 298.15 K (kcal/mol): -1552.829378837
Atomization enthalpy at 298.15 K (kcal/mol): -1561.125675326
Atomization free energy at 298.15 K (kcal/mol): -1438.806600974