Molecule SMILES: CCC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.62, 1.16312, 0.94951
Dipole moment mu (Debye): 1.4573
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1344.2814
Zero-point vibrational energy (Hartree): 0.180765
Internal energy at 0 K (Hartree): -387.042341
Internal energy at 298.15 K (Hartree): -387.032429
Enthalpy at 298.15 K (Hartree): -387.031485
Free energy at 298.15 K (Hartree): -387.077644
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -2008.2233277901
Atomization energy at 298.15 K (kcal/mol): -2020.6680862781
Atomization enthalpy at 298.15 K (kcal/mol): -2032.522986306
Atomization free energy at 298.15 K (kcal/mol): -1867.7504180681