Molecule SMILES: CC1(O)CCN=COC1
Rotational constants A, B, C (GHz): 2.67603, 1.46764, 1.19712
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1108.3385
Zero-point vibrational energy (Hartree): 0.171316
Internal energy at 0 K (Hartree): -440.29316
Internal energy at 298.15 K (Hartree): -440.284377
Enthalpy at 298.15 K (Hartree): -440.283433
Free energy at 298.15 K (Hartree): -440.326143
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1880.334483554
Atomization energy at 298.15 K (kcal/mol): -1892.5978919411
Atomization enthalpy at 298.15 K (kcal/mol): -1903.859795964
Atomization free energy at 298.15 K (kcal/mol): -1744.5271032471