Molecule SMILES: CC1N=COCC1CO
Rotational constants A, B, C (GHz): 2.49913, 1.33313, 0.98598
Dipole moment mu (Debye): 2.9118
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1230.4262
Zero-point vibrational energy (Hartree): 0.17191
Internal energy at 0 K (Hartree): -440.293604
Internal energy at 298.15 K (Hartree): -440.284591
Enthalpy at 298.15 K (Hartree): -440.283647
Free energy at 298.15 K (Hartree): -440.327294
Heat capacity at 298.15 K (cal/mol K): 33.622
Atomization energy at 0 K (kcal/mol): -1880.6130975501
Atomization energy at 298.15 K (kcal/mol): -1892.732178867
Atomization enthalpy at 298.15 K (kcal/mol): -1903.99408289
Atomization free energy at 298.15 K (kcal/mol): -1745.249366106