Molecule SMILES: C1CC2N=COCC2O1
Rotational constants A, B, C (GHz): 3.39153, 1.51628, 1.10453
Dipole moment mu (Debye): 0.7967
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1067.1147
Zero-point vibrational energy (Hartree): 0.151194
Internal energy at 0 K (Hartree): -439.091437
Internal energy at 298.15 K (Hartree): -439.084253
Enthalpy at 298.15 K (Hartree): -439.083309
Free energy at 298.15 K (Hartree): -439.123349
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1754.094105461
Atomization energy at 298.15 K (kcal/mol): -1765.583795251
Atomization enthalpy at 298.15 K (kcal/mol): -1775.659707264
Atomization free energy at 298.15 K (kcal/mol): -1630.985624787