Molecule SMILES: CC(O)CC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.08704, 0.89579, 0.74548
Dipole moment mu (Debye): 4.9978
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1531.9315
Zero-point vibrational energy (Hartree): 0.168963
Internal energy at 0 K (Hartree): -477.4632
Internal energy at 298.15 K (Hartree): -477.452787
Enthalpy at 298.15 K (Hartree): -477.451843
Free energy at 298.15 K (Hartree): -477.499044
Heat capacity at 298.15 K (cal/mol K): 38.109
Atomization energy at 0 K (kcal/mol): -1850.3602611511
Atomization energy at 298.15 K (kcal/mol): -1861.600202359
Atomization enthalpy at 298.15 K (kcal/mol): -1872.8621063821
Atomization free energy at 298.15 K (kcal/mol): -1716.0921604211