Molecule SMILES: OC1=C(O)C(=N)C=CN1
Rotational constants A, B, C (GHz): 2.37142, 1.90088, 1.05512
Dipole moment mu (Debye): 3.8069
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1052.3469
Zero-point vibrational energy (Hartree): 0.114486
Internal energy at 0 K (Hartree): -453.991477
Internal energy at 298.15 K (Hartree): -453.983741
Enthalpy at 298.15 K (Hartree): -453.982797
Free energy at 298.15 K (Hartree): -454.023254
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1543.106754391
Atomization energy at 298.15 K (kcal/mol): -1551.583773472
Atomization enthalpy at 298.15 K (kcal/mol): -1559.88069747
Atomization free energy at 298.15 K (kcal/mol): -1439.661895741