Molecule SMILES: CN1C(CC#N)CC1=O
Rotational constants A, B, C (GHz): 3.39942, 1.07284, 0.86359
Dipole moment mu (Debye): 2.6405
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1289.9315
Zero-point vibrational energy (Hartree): 0.135565
Internal energy at 0 K (Hartree): -418.048563
Internal energy at 298.15 K (Hartree): -418.039434
Enthalpy at 298.15 K (Hartree): -418.03849
Free energy at 298.15 K (Hartree): -418.083219
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1715.261966014
Atomization energy at 298.15 K (kcal/mol): -1724.6425980551
Atomization enthalpy at 298.15 K (kcal/mol): -1734.125514063
Atomization free energy at 298.15 K (kcal/mol): -1600.508767675