Molecule SMILES: C(COC(=O)N)C=O
Rotational constants A, B, C (GHz): 7.87859, 0.75911, 0.70768
Dipole moment mu (Debye): 3.4427
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1484.4916
Zero-point vibrational energy (Hartree): 0.116692
Internal energy at 0 K (Hartree): -436.987359
Internal energy at 298.15 K (Hartree): -436.978282
Enthalpy at 298.15 K (Hartree): -436.977338
Free energy at 298.15 K (Hartree): -437.02313
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1456.2990418581
Atomization energy at 298.15 K (kcal/mol): -1463.933943861
Atomization enthalpy at 298.15 K (kcal/mol): -1472.231495368
Atomization free energy at 298.15 K (kcal/mol): -1357.85417492