Molecule SMILES: C1COCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.25453, 1.70241, 1.06236
Dipole moment mu (Debye): 3.1099
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1088.4726
Zero-point vibrational energy (Hartree): 0.125943
Internal energy at 0 K (Hartree): -475.08189
Internal energy at 298.15 K (Hartree): -475.074117
Enthalpy at 298.15 K (Hartree): -475.073173
Free energy at 298.15 K (Hartree): -475.114626
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1611.7700441891
Atomization energy at 298.15 K (kcal/mol): -1621.112398181
Atomization enthalpy at 298.15 K (kcal/mol): -1630.002318184
Atomization free energy at 298.15 K (kcal/mol): -1502.293569031