Molecule SMILES: N=C1OC=NC=C1C=O
Rotational constants A, B, C (GHz): 2.80992, 1.56365, 1.00461
Dipole moment mu (Debye): 3.5929
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1069.5539
Zero-point vibrational energy (Hartree): 0.090107
Internal energy at 0 K (Hartree): -452.784877
Internal energy at 298.15 K (Hartree): -452.777565
Enthalpy at 298.15 K (Hartree): -452.77662
Free energy at 298.15 K (Hartree): -452.817144
Heat capacity at 298.15 K (cal/mol K): 26.378
Atomization energy at 0 K (kcal/mol): -1413.806014905
Atomization energy at 298.15 K (kcal/mol): -1420.771992314
Atomization enthalpy at 298.15 K (kcal/mol): -1427.882296793
Atomization free energy at 298.15 K (kcal/mol): -1324.039597437