Molecule SMILES: CC#CCN=C1CCO1
Rotational constants A, B, C (GHz): 4.73202, 0.63465, 0.62716
Dipole moment mu (Debye): 2.2381
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1862.3961
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -401.914882
Internal energy at 298.15 K (Hartree): -401.905033
Enthalpy at 298.15 K (Hartree): -401.904089
Free energy at 298.15 K (Hartree): -401.953815
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1779.980106729
Atomization energy at 298.15 K (kcal/mol): -1789.7981125431
Atomization enthalpy at 298.15 K (kcal/mol): -1799.874024556
Atomization free energy at 298.15 K (kcal/mol): -1661.5333904161