Molecule SMILES: CC1NC(C=C1C)C#N
Rotational constants A, B, C (GHz): 2.89439, 1.17145, 0.94639
Dipole moment mu (Debye): 3.76
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1286.9116
Zero-point vibrational energy (Hartree): 0.159491
Internal energy at 0 K (Hartree): -382.095162
Internal energy at 298.15 K (Hartree): -382.086027
Enthalpy at 298.15 K (Hartree): -382.085083
Free energy at 298.15 K (Hartree): -382.129092
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1880.8364907541
Atomization energy at 298.15 K (kcal/mol): -1891.9910907381
Atomization enthalpy at 298.15 K (kcal/mol): -1902.659998756
Atomization free energy at 298.15 K (kcal/mol): -1752.5127827811