Molecule SMILES: OC1CC(=O)NC1C=O
Rotational constants A, B, C (GHz): 2.58383, 1.40203, 1.06978
Dipole moment mu (Debye): 3.4261
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1110.1424
Zero-point vibrational energy (Hartree): 0.123749
Internal energy at 0 K (Hartree): -475.070854
Internal energy at 298.15 K (Hartree): -475.062383
Enthalpy at 298.15 K (Hartree): -475.061439
Free energy at 298.15 K (Hartree): -475.104474
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1604.844854865
Atomization energy at 298.15 K (kcal/mol): -1613.7492075751
Atomization enthalpy at 298.15 K (kcal/mol): -1622.6391275781
Atomization free energy at 298.15 K (kcal/mol): -1495.923097663