Molecule SMILES: CC1COC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.89935, 1.41271, 0.99193
Dipole moment mu (Debye): 7.0055
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1150.1854
Zero-point vibrational energy (Hartree): 0.124873
Internal energy at 0 K (Hartree): -475.08686
Internal energy at 298.15 K (Hartree): -475.078629
Enthalpy at 298.15 K (Hartree): -475.077685
Free energy at 298.15 K (Hartree): -475.12
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1614.8887639191
Atomization energy at 298.15 K (kcal/mol): -1623.943718789
Atomization enthalpy at 298.15 K (kcal/mol): -1632.833638792
Atomization free energy at 298.15 K (kcal/mol): -1505.6658023971