Molecule SMILES: CCN=C1CCCO1
Rotational constants A, B, C (GHz): 5.90655, 1.10061, 0.96741
Dipole moment mu (Debye): 2.8855
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1252.6849
Zero-point vibrational energy (Hartree): 0.166158
Internal energy at 0 K (Hartree): -365.090107
Internal energy at 298.15 K (Hartree): -365.081764
Enthalpy at 298.15 K (Hartree): -365.08082
Free energy at 298.15 K (Hartree): -365.124296
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1793.440802288
Atomization energy at 298.15 K (kcal/mol): -1805.0917618911
Atomization enthalpy at 298.15 K (kcal/mol): -1815.761297418
Atomization free energy at 298.15 K (kcal/mol): -1667.773339912