Molecule SMILES: CC1(CNC1C#N)C=O
Rotational constants A, B, C (GHz): 2.2244, 1.34579, 1.21817
Dipole moment mu (Debye): 4.4664
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1120.173
Zero-point vibrational energy (Hartree): 0.134736
Internal energy at 0 K (Hartree): -418.00426
Internal energy at 298.15 K (Hartree): -417.995138
Enthalpy at 298.15 K (Hartree): -417.994194
Free energy at 298.15 K (Hartree): -418.038657
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1687.461434787
Atomization energy at 298.15 K (kcal/mol): -1696.846459391
Atomization enthalpy at 298.15 K (kcal/mol): -1706.329375399
Atomization free energy at 298.15 K (kcal/mol): -1572.545711617