Molecule SMILES: CC(=O)NC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.55169, 0.83945, 0.74674
Dipole moment mu (Debye): 5.8993
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1489.5834
Zero-point vibrational energy (Hartree): 0.121791
Internal energy at 0 K (Hartree): -475.049268
Internal energy at 298.15 K (Hartree): -475.039851
Enthalpy at 298.15 K (Hartree): -475.038907
Free energy at 298.15 K (Hartree): -475.085361
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1591.299445591
Atomization energy at 298.15 K (kcal/mol): -1599.610174787
Atomization enthalpy at 298.15 K (kcal/mol): -1608.50009479
Atomization free energy at 298.15 K (kcal/mol): -1483.929518146