Molecule SMILES: CC(O)C1NC(=O)C1C
Rotational constants A, B, C (GHz): 2.79233, 1.15481, 0.88999
Dipole moment mu (Debye): 4.0492
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1325.3965
Zero-point vibrational energy (Hartree): 0.169081
Internal energy at 0 K (Hartree): -440.311954
Internal energy at 298.15 K (Hartree): -440.301911
Enthalpy at 298.15 K (Hartree): -440.300967
Free energy at 298.15 K (Hartree): -440.346971
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -1892.1278877001
Atomization energy at 298.15 K (kcal/mol): -1903.600634747
Atomization enthalpy at 298.15 K (kcal/mol): -1914.86253877
Atomization free energy at 298.15 K (kcal/mol): -1757.596860699