Molecule SMILES: CC1CN=COCC1=O
Rotational constants A, B, C (GHz): 2.27011, 1.71434, 1.18373
Dipole moment mu (Debye): 1.151
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1068.9771
Zero-point vibrational energy (Hartree): 0.147733
Internal energy at 0 K (Hartree): -439.099019
Internal energy at 298.15 K (Hartree): -439.090414
Enthalpy at 298.15 K (Hartree): -439.08947
Free energy at 298.15 K (Hartree): -439.132718
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1758.851878699
Atomization energy at 298.15 K (kcal/mol): -1769.4498782001
Atomization enthalpy at 298.15 K (kcal/mol): -1779.525790213
Atomization free energy at 298.15 K (kcal/mol): -1636.864756608