Molecule SMILES: N=C1OC=CC=NC1=O
Rotational constants A, B, C (GHz): 2.39598, 1.93422, 1.32144
Dipole moment mu (Debye): 5.6508
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 937.2074
Zero-point vibrational energy (Hartree): 0.089995
Internal energy at 0 K (Hartree): -452.761699
Internal energy at 298.15 K (Hartree): -452.754456
Enthalpy at 298.15 K (Hartree): -452.753512
Free energy at 298.15 K (Hartree): -452.79386
Heat capacity at 298.15 K (cal/mol K): 26.429
Atomization energy at 0 K (kcal/mol): -1399.2616113031
Atomization energy at 298.15 K (kcal/mol): -1406.2708868331
Atomization enthalpy at 298.15 K (kcal/mol): -1413.381818821
Atomization free energy at 298.15 K (kcal/mol): -1309.428677881