Molecule SMILES: CC1(CC#N)CNC1=O
Rotational constants A, B, C (GHz): 2.63581, 1.28171, 1.11079
Dipole moment mu (Debye): 6.8009
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1143.5842
Zero-point vibrational energy (Hartree): 0.135386
Internal energy at 0 K (Hartree): -418.046904
Internal energy at 298.15 K (Hartree): -418.037784
Enthalpy at 298.15 K (Hartree): -418.03684
Free energy at 298.15 K (Hartree): -418.081127
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1714.220928583
Atomization energy at 298.15 K (kcal/mol): -1723.607208205
Atomization enthalpy at 298.15 K (kcal/mol): -1733.090124213
Atomization free energy at 298.15 K (kcal/mol): -1599.196018847