Molecule SMILES: CC1OCC1CCC#C
Rotational constants A, B, C (GHz): 3.59483, 0.75905, 0.67732
Dipole moment mu (Debye): 1.3759
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1683.8946
Zero-point vibrational energy (Hartree): 0.180512
Internal energy at 0 K (Hartree): -387.042251
Internal energy at 298.15 K (Hartree): -387.032248
Enthalpy at 298.15 K (Hartree): -387.031304
Free energy at 298.15 K (Hartree): -387.078261
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -2008.1668519801
Atomization energy at 298.15 K (kcal/mol): -2020.554507149
Atomization enthalpy at 298.15 K (kcal/mol): -2032.409407177
Atomization free energy at 298.15 K (kcal/mol): -1868.137591121