Molecule SMILES: OC1C2N=COC12C#C
Rotational constants A, B, C (GHz): 2.99482, 1.52822, 1.29185
Dipole moment mu (Debye): 0.8104
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 977.4912
Zero-point vibrational energy (Hartree): 0.099842
Internal energy at 0 K (Hartree): -436.630799
Internal energy at 298.15 K (Hartree): -436.623055
Enthalpy at 298.15 K (Hartree): -436.622111
Free energy at 298.15 K (Hartree): -436.662863
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1465.7248545471
Atomization energy at 298.15 K (kcal/mol): -1473.308928321
Atomization enthalpy at 298.15 K (kcal/mol): -1481.012856314
Atomization free energy at 298.15 K (kcal/mol): -1369.4536787851