Molecule SMILES: C1CN(C(=C1)C=O)C=O
Rotational constants A, B, C (GHz): 1.96865, 1.80717, 0.95328
Dipole moment mu (Debye): 5.3269
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1166.8272
Zero-point vibrational energy (Hartree): 0.124548
Internal energy at 0 K (Hartree): -437.934097
Internal energy at 298.15 K (Hartree): -437.925795
Enthalpy at 298.15 K (Hartree): -437.92485
Free energy at 298.15 K (Hartree): -437.96792
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1655.7044593151
Atomization energy at 298.15 K (kcal/mol): -1664.715488555
Atomization enthalpy at 298.15 K (kcal/mol): -1673.604781049
Atomization free energy at 298.15 K (kcal/mol): -1547.166110112