Molecule SMILES: N=C1N=CNC=C1C=O
Rotational constants A, B, C (GHz): 2.76686, 1.56304, 0.9988
Dipole moment mu (Debye): 6.0867
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1088.91
Zero-point vibrational energy (Hartree): 0.103477
Internal energy at 0 K (Hartree): -432.915085
Internal energy at 298.15 K (Hartree): -432.907678
Enthalpy at 298.15 K (Hartree): -432.906733
Free energy at 298.15 K (Hartree): -432.947398
Heat capacity at 298.15 K (cal/mol K): 27.297
Atomization energy at 0 K (kcal/mol): -1483.241768282
Atomization energy at 298.15 K (kcal/mol): -1491.03668508
Atomization enthalpy at 298.15 K (kcal/mol): -1498.739985564
Atomization free energy at 298.15 K (kcal/mol): -1386.766652095