Molecule SMILES: N=C1ON=CC=NC1=O
Rotational constants A, B, C (GHz): 2.41005, 1.95479, 1.32851
Dipole moment mu (Debye): 4.3468
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.1113
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 916.8313
Zero-point vibrational energy (Hartree): 0.076679
Internal energy at 0 K (Hartree): -468.757756
Internal energy at 298.15 K (Hartree): -468.750402
Enthalpy at 298.15 K (Hartree): -468.749458
Free energy at 298.15 K (Hartree): -468.790673
Heat capacity at 298.15 K (cal/mol K): 26.132
Atomization energy at 0 K (kcal/mol): -1248.183171972
Atomization energy at 298.15 K (kcal/mol): -1254.23361375
Atomization enthalpy at 298.15 K (kcal/mol): -1260.751549733
Atomization free energy at 298.15 K (kcal/mol): -1165.202009321