Molecule SMILES: CC(CO)C1CNC1=O
Rotational constants A, B, C (GHz): 2.59446, 1.12032, 0.83174
Dipole moment mu (Debye): 3.713
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1380.8309
Zero-point vibrational energy (Hartree): 0.170217
Internal energy at 0 K (Hartree): -440.305106
Internal energy at 298.15 K (Hartree): -440.295254
Enthalpy at 298.15 K (Hartree): -440.294309
Free energy at 298.15 K (Hartree): -440.340202
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1887.8307060681
Atomization energy at 298.15 K (kcal/mol): -1899.423307334
Atomization enthalpy at 298.15 K (kcal/mol): -1910.684583848
Atomization free energy at 298.15 K (kcal/mol): -1753.349252278