Molecule SMILES: N=C1NC=NC=CC1=O
Rotational constants A, B, C (GHz): 2.69756, 1.72595, 1.05252
Dipole moment mu (Debye): 4.7128
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1045.4491
Zero-point vibrational energy (Hartree): 0.103559
Internal energy at 0 K (Hartree): -432.89172
Internal energy at 298.15 K (Hartree): -432.884386
Enthalpy at 298.15 K (Hartree): -432.883442
Free energy at 298.15 K (Hartree): -432.924782
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1468.580020497
Atomization energy at 298.15 K (kcal/mol): -1476.420745452
Atomization enthalpy at 298.15 K (kcal/mol): -1484.124673445
Atomization free energy at 298.15 K (kcal/mol): -1372.574908551