Molecule SMILES: OC1CC(CCC#C)C1
Rotational constants A, B, C (GHz): 5.53598, 0.59763, 0.58433
Dipole moment mu (Debye): 1.8668
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1909.9592
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -387.046589
Internal energy at 298.15 K (Hartree): -387.036673
Enthalpy at 298.15 K (Hartree): -387.035729
Free energy at 298.15 K (Hartree): -387.082115
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -2010.888986022
Atomization energy at 298.15 K (kcal/mol): -2023.3312344741
Atomization enthalpy at 298.15 K (kcal/mol): -2035.186134502
Atomization free energy at 298.15 K (kcal/mol): -1870.556010807