Molecule SMILES: N=C1ON=CN=C1C=O
Rotational constants A, B, C (GHz): 2.92684, 1.55225, 1.01431
Dipole moment mu (Debye): 1.6548
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.1334
HOMO-LUMO gap (Hartree): 0.1359
Electronic spatial extent r2 (Bohr^2): 1048.5761
Zero-point vibrational energy (Hartree): 0.076708
Internal energy at 0 K (Hartree): -468.769898
Internal energy at 298.15 K (Hartree): -468.762386
Enthalpy at 298.15 K (Hartree): -468.761442
Free energy at 298.15 K (Hartree): -468.803301
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1255.80238625
Atomization energy at 298.15 K (kcal/mol): -1261.753681606
Atomization enthalpy at 298.15 K (kcal/mol): -1268.271617589
Atomization free energy at 298.15 K (kcal/mol): -1173.126192973