Molecule SMILES: CN1C=NC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.073, 1.37194, 1.05599
Dipole moment mu (Debye): 2.9996
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1120.0974
Zero-point vibrational energy (Hartree): 0.111916
Internal energy at 0 K (Hartree): -416.813001
Internal energy at 298.15 K (Hartree): -416.804454
Enthalpy at 298.15 K (Hartree): -416.80351
Free energy at 298.15 K (Hartree): -416.846698
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1567.78731087
Atomization energy at 298.15 K (kcal/mol): -1575.7560476611
Atomization enthalpy at 298.15 K (kcal/mol): -1584.052971659
Atomization free energy at 298.15 K (kcal/mol): -1465.803293172