Molecule SMILES: CC1NC11C(O)CC1=O
Rotational constants A, B, C (GHz): 2.18224, 1.63136, 1.08619
Dipole moment mu (Debye): 2.3543
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1136.5581
Zero-point vibrational energy (Hartree): 0.145895
Internal energy at 0 K (Hartree): -439.065803
Internal energy at 298.15 K (Hartree): -439.056745
Enthalpy at 298.15 K (Hartree): -439.055801
Free energy at 298.15 K (Hartree): -439.099574
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1738.0085397551
Atomization energy at 298.15 K (kcal/mol): -1748.322277679
Atomization enthalpy at 298.15 K (kcal/mol): -1758.398189692
Atomization free energy at 298.15 K (kcal/mol): -1616.066598312