Molecule SMILES: CC#CCC1(CC1)OC
Rotational constants A, B, C (GHz): 2.69238, 0.90741, 0.78663
Dipole moment mu (Debye): 0.8618
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1580.974
Zero-point vibrational energy (Hartree): 0.179279
Internal energy at 0 K (Hartree): -387.042565
Internal energy at 298.15 K (Hartree): -387.03178
Enthalpy at 298.15 K (Hartree): -387.030836
Free energy at 298.15 K (Hartree): -387.080261
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -2008.3638898061
Atomization energy at 298.15 K (kcal/mol): -2020.2608329371
Atomization enthalpy at 298.15 K (kcal/mol): -2032.115732965
Atomization free energy at 298.15 K (kcal/mol): -1869.392609121