Molecule SMILES: OC1=NC=CC(=O)C=N1
Rotational constants A, B, C (GHz): 3.43315, 1.39139, 1.03516
Dipole moment mu (Debye): 2.7794
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1062.4209
Zero-point vibrational energy (Hartree): 0.090744
Internal energy at 0 K (Hartree): -452.78097
Internal energy at 298.15 K (Hartree): -452.773928
Enthalpy at 298.15 K (Hartree): -452.772984
Free energy at 298.15 K (Hartree): -452.812869
Heat capacity at 298.15 K (cal/mol K): 26.301
Atomization energy at 0 K (kcal/mol): -1411.3543372421
Atomization energy at 298.15 K (kcal/mol): -1418.4897420811
Atomization enthalpy at 298.15 K (kcal/mol): -1425.600674069
Atomization free energy at 298.15 K (kcal/mol): -1321.356996462