Molecule SMILES: CC(CO)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.88883, 0.93258, 0.86431
Dipole moment mu (Debye): 2.8742
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1412.0712
Zero-point vibrational energy (Hartree): 0.168563
Internal energy at 0 K (Hartree): -477.453829
Internal energy at 298.15 K (Hartree): -477.442936
Enthalpy at 298.15 K (Hartree): -477.441992
Free energy at 298.15 K (Hartree): -477.490196
Heat capacity at 298.15 K (cal/mol K): 38.885
Atomization energy at 0 K (kcal/mol): -1844.4798743121
Atomization energy at 298.15 K (kcal/mol): -1855.4186112
Atomization enthalpy at 298.15 K (kcal/mol): -1866.6805152231
Atomization free energy at 298.15 K (kcal/mol): -1710.539960789