Molecule SMILES: CCCN=COC(=O)C
Rotational constants A, B, C (GHz): 6.07211, 0.52576, 0.50495
Dipole moment mu (Debye): 0.4733
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 2234.5379
Zero-point vibrational energy (Hartree): 0.167519
Internal energy at 0 K (Hartree): -440.330159
Internal energy at 298.15 K (Hartree): -440.319363
Enthalpy at 298.15 K (Hartree): -440.318419
Free energy at 298.15 K (Hartree): -440.367819
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -1903.551689045
Atomization energy at 298.15 K (kcal/mol): -1914.5519218151
Atomization enthalpy at 298.15 K (kcal/mol): -1925.813825838
Atomization free energy at 298.15 K (kcal/mol): -1770.679168331