Molecule SMILES: CC(C#N)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.27597, 1.52515, 0.96403
Dipole moment mu (Debye): 2.0973
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1200.1239
Zero-point vibrational energy (Hartree): 0.134792
Internal energy at 0 K (Hartree): -418.020251
Internal energy at 298.15 K (Hartree): -418.010961
Enthalpy at 298.15 K (Hartree): -418.010017
Free energy at 298.15 K (Hartree): -418.055621
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1697.495931206
Atomization energy at 298.15 K (kcal/mol): -1706.775534298
Atomization enthalpy at 298.15 K (kcal/mol): -1716.258450306
Atomization free energy at 298.15 K (kcal/mol): -1583.190774293