Molecule SMILES: CCC1COC1(C)C#C
Rotational constants A, B, C (GHz): 2.5244, 1.07714, 1.02395
Dipole moment mu (Debye): 1.9927
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1342.895
Zero-point vibrational energy (Hartree): 0.179525
Internal energy at 0 K (Hartree): -387.044912
Internal energy at 298.15 K (Hartree): -387.034708
Enthalpy at 298.15 K (Hartree): -387.033764
Free energy at 298.15 K (Hartree): -387.080411
Heat capacity at 298.15 K (cal/mol K): 37.499
Atomization energy at 0 K (kcal/mol): -2009.8366534291
Atomization energy at 298.15 K (kcal/mol): -2022.0981792891
Atomization enthalpy at 298.15 K (kcal/mol): -2033.953079317
Atomization free energy at 298.15 K (kcal/mol): -1869.4867354711