Molecule SMILES: O=CC1CN=C(O1)C=O
Rotational constants A, B, C (GHz): 2.93982, 1.27075, 1.00737
Dipole moment mu (Debye): 4.4264
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1141.3872
Zero-point vibrational energy (Hartree): 0.099486
Internal energy at 0 K (Hartree): -473.84029
Internal energy at 298.15 K (Hartree): -473.832196
Enthalpy at 298.15 K (Hartree): -473.831251
Free energy at 298.15 K (Hartree): -473.874166
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1460.506489703
Atomization energy at 298.15 K (kcal/mol): -1467.8703078181
Atomization enthalpy at 298.15 K (kcal/mol): -1475.5736083021
Atomization free energy at 298.15 K (kcal/mol): -1365.116336577