Molecule SMILES: CCCN=C(CC)OC
Rotational constants A, B, C (GHz): 2.22523, 0.84946, 0.6582
Dipole moment mu (Debye): 0.6695
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1831.5403
Zero-point vibrational energy (Hartree): 0.215103
Internal energy at 0 K (Hartree): -405.564252
Internal energy at 298.15 K (Hartree): -405.552654
Enthalpy at 298.15 K (Hartree): -405.551709
Free energy at 298.15 K (Hartree): -405.602802
Heat capacity at 298.15 K (cal/mol K): 40.314
Atomization energy at 0 K (kcal/mol): -2186.437766317
Atomization energy at 298.15 K (kcal/mol): -2200.4895753541
Atomization enthalpy at 298.15 K (kcal/mol): -2214.122835888
Atomization free energy at 298.15 K (kcal/mol): -2027.637828741