Molecule SMILES: COCC(NC=O)C=O
Rotational constants A, B, C (GHz): 1.75191, 1.31299, 0.8593
Dipole moment mu (Debye): 2.1392
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1372.7647
Zero-point vibrational energy (Hartree): 0.144888
Internal energy at 0 K (Hartree): -476.242123
Internal energy at 298.15 K (Hartree): -476.232005
Enthalpy at 298.15 K (Hartree): -476.23106
Free energy at 298.15 K (Hartree): -476.278569
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -1711.975073872
Atomization energy at 298.15 K (kcal/mol): -1721.623024747
Atomization enthalpy at 298.15 K (kcal/mol): -1731.698309251
Atomization free energy at 298.15 K (kcal/mol): -1591.455695332