Molecule SMILES: CC(=O)NC1COC1=O
Rotational constants A, B, C (GHz): 3.4776, 0.91543, 0.83126
Dipole moment mu (Debye): 3.6722
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1391.6219
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -475.077731
Internal energy at 298.15 K (Hartree): -475.068655
Enthalpy at 298.15 K (Hartree): -475.06771
Free energy at 298.15 K (Hartree): -475.113391
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1609.1602342581
Atomization energy at 298.15 K (kcal/mol): -1617.684944023
Atomization enthalpy at 298.15 K (kcal/mol): -1626.574236517
Atomization free energy at 298.15 K (kcal/mol): -1501.518595416