Molecule SMILES: CN1C=CC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.97787, 1.91621, 1.05413
Dipole moment mu (Debye): 4.9966
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1115.4798
Zero-point vibrational energy (Hartree): 0.12289
Internal energy at 0 K (Hartree): -400.739902
Internal energy at 298.15 K (Hartree): -400.731119
Enthalpy at 298.15 K (Hartree): -400.730175
Free energy at 298.15 K (Hartree): -400.773838
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1670.521201823
Atomization energy at 298.15 K (kcal/mol): -1679.231026743
Atomization enthalpy at 298.15 K (kcal/mol): -1688.120946746
Atomization free energy at 298.15 K (kcal/mol): -1562.309784809