Molecule SMILES: N=C1ON=CC(C=O)=N1
Rotational constants A, B, C (GHz): 3.22306, 1.34713, 0.95004
Dipole moment mu (Debye): 4.0288
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.1385
HOMO-LUMO gap (Hartree): 0.1356
Electronic spatial extent r2 (Bohr^2): 1113.1483
Zero-point vibrational energy (Hartree): 0.076146
Internal energy at 0 K (Hartree): -468.766015
Internal energy at 298.15 K (Hartree): -468.758436
Enthalpy at 298.15 K (Hartree): -468.757492
Free energy at 298.15 K (Hartree): -468.800054
Heat capacity at 298.15 K (cal/mol K): 26.234
Atomization energy at 0 K (kcal/mol): -1253.365768803
Atomization energy at 298.15 K (kcal/mol): -1259.275021056
Atomization enthalpy at 298.15 K (kcal/mol): -1265.792957039
Atomization free energy at 298.15 K (kcal/mol): -1171.08867125