Molecule SMILES: N=C1NC=CN=CC1=O
Rotational constants A, B, C (GHz): 2.66588, 1.77234, 1.06458
Dipole moment mu (Debye): 3.6902
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1334
Electronic spatial extent r2 (Bohr^2): 1036.3811
Zero-point vibrational energy (Hartree): 0.103828
Internal energy at 0 K (Hartree): -432.891376
Internal energy at 298.15 K (Hartree): -432.884249
Enthalpy at 298.15 K (Hartree): -432.883305
Free energy at 298.15 K (Hartree): -432.923418
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1468.364157401
Atomization energy at 298.15 K (kcal/mol): -1476.334776719
Atomization enthalpy at 298.15 K (kcal/mol): -1484.038704712
Atomization free energy at 298.15 K (kcal/mol): -1371.718986275