Molecule SMILES: C1COCC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.37403, 1.66344, 1.1048
Dipole moment mu (Debye): 5.1679
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1071.0944
Zero-point vibrational energy (Hartree): 0.125204
Internal energy at 0 K (Hartree): -475.048778
Internal energy at 298.15 K (Hartree): -475.040672
Enthalpy at 298.15 K (Hartree): -475.039727
Free energy at 298.15 K (Hartree): -475.082015
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1590.9919661811
Atomization energy at 298.15 K (kcal/mol): -1600.125359676
Atomization enthalpy at 298.15 K (kcal/mol): -1609.0146521701
Atomization free energy at 298.15 K (kcal/mol): -1481.829873032