Molecule SMILES: CC1NC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.94897, 1.27327, 0.93803
Dipole moment mu (Debye): 7.3634
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1202.9523
Zero-point vibrational energy (Hartree): 0.113347
Internal energy at 0 K (Hartree): -416.875332
Internal energy at 298.15 K (Hartree): -416.867095
Enthalpy at 298.15 K (Hartree): -416.866151
Free energy at 298.15 K (Hartree): -416.908463
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1606.9005743491
Atomization energy at 298.15 K (kcal/mol): -1615.06383893
Atomization enthalpy at 298.15 K (kcal/mol): -1623.360762928
Atomization free energy at 298.15 K (kcal/mol): -1504.561386557