Molecule SMILES: CC1C(CO)NC1C#N
Rotational constants A, B, C (GHz): 2.98244, 1.02291, 0.89973
Dipole moment mu (Debye): 3.3628
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1334.0334
Zero-point vibrational energy (Hartree): 0.159586
Internal energy at 0 K (Hartree): -419.192189
Internal energy at 298.15 K (Hartree): -419.182805
Enthalpy at 298.15 K (Hartree): -419.181861
Free energy at 298.15 K (Hartree): -419.227004
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1805.045953734
Atomization energy at 298.15 K (kcal/mol): -1816.043676468
Atomization enthalpy at 298.15 K (kcal/mol): -1826.7125844861
Atomization free energy at 298.15 K (kcal/mol): -1677.0215675541