Molecule SMILES: OC1=NC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.90408, 2.09504, 1.3634
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 818.2583
Zero-point vibrational energy (Hartree): 0.085896
Internal energy at 0 K (Hartree): -414.706337
Internal energy at 298.15 K (Hartree): -414.700173
Enthalpy at 298.15 K (Hartree): -414.699229
Free energy at 298.15 K (Hartree): -414.736709
Heat capacity at 298.15 K (cal/mol K): 23.408
Atomization energy at 0 K (kcal/mol): -1268.3695089931
Atomization energy at 298.15 K (kcal/mol): -1275.1666864811
Atomization enthalpy at 298.15 K (kcal/mol): -1281.685249973
Atomization free energy at 298.15 K (kcal/mol): -1186.5410803751