Molecule SMILES: CC1C(C#N)N1C(C)=O
Rotational constants A, B, C (GHz): 2.07663, 1.59331, 1.1567
Dipole moment mu (Debye): 2.9677
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1114.8707
Zero-point vibrational energy (Hartree): 0.133707
Internal energy at 0 K (Hartree): -418.027139
Internal energy at 298.15 K (Hartree): -418.017609
Enthalpy at 298.15 K (Hartree): -418.016664
Free energy at 298.15 K (Hartree): -418.061792
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1701.818213198
Atomization energy at 298.15 K (kcal/mol): -1710.94721413
Atomization enthalpy at 298.15 K (kcal/mol): -1720.429502629
Atomization free energy at 298.15 K (kcal/mol): -1587.0631323321