Molecule SMILES: CC(O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 3.04048, 1.67505, 1.14066
Dipole moment mu (Debye): 4.1256
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1024.0649
Zero-point vibrational energy (Hartree): 0.140667
Internal energy at 0 K (Hartree): -438.175106
Internal energy at 298.15 K (Hartree): -438.16611
Enthalpy at 298.15 K (Hartree): -438.165166
Free energy at 298.15 K (Hartree): -438.208541
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1573.7693541671
Atomization energy at 298.15 K (kcal/mol): -1583.232189887
Atomization enthalpy at 298.15 K (kcal/mol): -1592.715733404
Atomization free energy at 298.15 K (kcal/mol): -1460.487664433