Molecule SMILES: CC1NC1CC(=O)C#N
Rotational constants A, B, C (GHz): 3.67744, 0.82547, 0.71439
Dipole moment mu (Debye): 4.3976
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1543.7668
Zero-point vibrational energy (Hartree): 0.134204
Internal energy at 0 K (Hartree): -418.002876
Internal energy at 298.15 K (Hartree): -417.993385
Enthalpy at 298.15 K (Hartree): -417.992441
Free energy at 298.15 K (Hartree): -418.038646
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1686.5929623311
Atomization energy at 298.15 K (kcal/mol): -1695.746436114
Atomization enthalpy at 298.15 K (kcal/mol): -1705.229352122
Atomization free energy at 298.15 K (kcal/mol): -1572.5388090181