Molecule SMILES: N=C1ON=CN=CC1=O
Rotational constants A, B, C (GHz): 2.60706, 1.92287, 1.20563
Dipole moment mu (Debye): 1.9316
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.1227
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 938.9477
Zero-point vibrational energy (Hartree): 0.076777
Internal energy at 0 K (Hartree): -468.751003
Internal energy at 298.15 K (Hartree): -468.743767
Enthalpy at 298.15 K (Hartree): -468.742822
Free energy at 298.15 K (Hartree): -468.783437
Heat capacity at 298.15 K (cal/mol K): 26.165
Atomization energy at 0 K (kcal/mol): -1243.945603695
Atomization energy at 298.15 K (kcal/mol): -1250.070091535
Atomization enthalpy at 298.15 K (kcal/mol): -1256.587400009
Atomization free energy at 298.15 K (kcal/mol): -1160.661354197