Molecule SMILES: OC1CCC(CC#C)=C1
Rotational constants A, B, C (GHz): 4.29158, 0.86489, 0.78662
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1462.5934
Zero-point vibrational energy (Hartree): 0.158308
Internal energy at 0 K (Hartree): -385.868706
Internal energy at 298.15 K (Hartree): -385.859468
Enthalpy at 298.15 K (Hartree): -385.858524
Free energy at 298.15 K (Hartree): -385.903404
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1899.608422489
Atomization energy at 298.15 K (kcal/mol): -1910.699016555
Atomization enthalpy at 298.15 K (kcal/mol): -1921.367924573
Atomization free energy at 298.15 K (kcal/mol): -1772.1268315941