Molecule SMILES: N=COC(=O)CC=O
Rotational constants A, B, C (GHz): 6.45782, 0.91543, 0.839
Dipole moment mu (Debye): 2.2773
Isotropic polarizability alpha (Bohr^3): 59.12
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1277.4864
Zero-point vibrational energy (Hartree): 0.0926
Internal energy at 0 K (Hartree): -435.771957
Internal energy at 298.15 K (Hartree): -435.763578
Enthalpy at 298.15 K (Hartree): -435.762633
Free energy at 298.15 K (Hartree): -435.806664
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1321.474968154
Atomization energy at 298.15 K (kcal/mol): -1327.770765951
Atomization enthalpy at 298.15 K (kcal/mol): -1334.881697939
Atomization free energy at 298.15 K (kcal/mol): -1235.733393412