Molecule SMILES: CC1CC(O)C1CC#C
Rotational constants A, B, C (GHz): 2.57617, 1.21421, 0.9139
Dipole moment mu (Debye): 1.4183
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1326.8844
Zero-point vibrational energy (Hartree): 0.180755
Internal energy at 0 K (Hartree): -387.048815
Internal energy at 298.15 K (Hartree): -387.039039
Enthalpy at 298.15 K (Hartree): -387.038095
Free energy at 298.15 K (Hartree): -387.083236
Heat capacity at 298.15 K (cal/mol K): 37.142
Atomization energy at 0 K (kcal/mol): -2012.285821056
Atomization energy at 298.15 K (kcal/mol): -2024.8159207681
Atomization enthalpy at 298.15 K (kcal/mol): -2036.670820796
Atomization free energy at 298.15 K (kcal/mol): -1871.259448396