Molecule SMILES: CC1CNC(=N1)C(C)=O
Rotational constants A, B, C (GHz): 3.40809, 1.09387, 0.87164
Dipole moment mu (Debye): 1.7738
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1352.3359
Zero-point vibrational energy (Hartree): 0.158959
Internal energy at 0 K (Hartree): -419.251624
Internal energy at 298.15 K (Hartree): -419.242287
Enthalpy at 298.15 K (Hartree): -419.241343
Free energy at 298.15 K (Hartree): -419.286338
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1842.341951149
Atomization energy at 298.15 K (kcal/mol): -1853.369166806
Atomization enthalpy at 298.15 K (kcal/mol): -1864.038074824
Atomization free energy at 298.15 K (kcal/mol): -1714.25418656