Molecule SMILES: CCC1(COC1C)C#C
Rotational constants A, B, C (GHz): 2.00395, 1.34494, 1.16535
Dipole moment mu (Debye): 1.3285
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1239.3748
Zero-point vibrational energy (Hartree): 0.179892
Internal energy at 0 K (Hartree): -387.045765
Internal energy at 298.15 K (Hartree): -387.035713
Enthalpy at 298.15 K (Hartree): -387.034769
Free energy at 298.15 K (Hartree): -387.080385
Heat capacity at 298.15 K (cal/mol K): 37.4
Atomization energy at 0 K (kcal/mol): -2010.3719186061
Atomization energy at 298.15 K (kcal/mol): -2022.728825834
Atomization enthalpy at 298.15 K (kcal/mol): -2034.583725862
Atomization free energy at 298.15 K (kcal/mol): -1869.470420237