Molecule SMILES: N=C1NC2=C(ON=C2)O1
Rotational constants A, B, C (GHz): 5.40247, 1.35886, 1.08642
Dipole moment mu (Debye): 2.3764
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 992.8159
Zero-point vibrational energy (Hartree): 0.079357
Internal energy at 0 K (Hartree): -468.780724
Internal energy at 298.15 K (Hartree): -468.774218
Enthalpy at 298.15 K (Hartree): -468.773274
Free energy at 298.15 K (Hartree): -468.811641
Heat capacity at 298.15 K (cal/mol K): 24.884
Atomization energy at 0 K (kcal/mol): -1262.595798684
Atomization energy at 298.15 K (kcal/mol): -1269.178368094
Atomization enthalpy at 298.15 K (kcal/mol): -1275.696304077
Atomization free energy at 298.15 K (kcal/mol): -1178.359618033