Molecule SMILES: N=COC(CC=O)C=O
Rotational constants A, B, C (GHz): 2.33116, 1.00862, 0.73423
Dipole moment mu (Debye): 2.8558
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1463.3709
Zero-point vibrational energy (Hartree): 0.120053
Internal energy at 0 K (Hartree): -475.023894
Internal energy at 298.15 K (Hartree): -475.014062
Enthalpy at 298.15 K (Hartree): -475.013118
Free energy at 298.15 K (Hartree): -475.060634
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1575.377032225
Atomization energy at 298.15 K (kcal/mol): -1583.427345186
Atomization enthalpy at 298.15 K (kcal/mol): -1592.317265189
Atomization free energy at 298.15 K (kcal/mol): -1468.413103103