Molecule SMILES: CC1CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.6357, 1.42757, 1.23346
Dipole moment mu (Debye): 1.1517
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1048.5919
Zero-point vibrational energy (Hartree): 0.151421
Internal energy at 0 K (Hartree): -347.762193
Internal energy at 298.15 K (Hartree): -347.753514
Enthalpy at 298.15 K (Hartree): -347.75257
Free energy at 298.15 K (Hartree): -347.794927
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1736.6186073201
Atomization energy at 298.15 K (kcal/mol): -1747.170798664
Atomization enthalpy at 298.15 K (kcal/mol): -1757.247338186
Atomization free energy at 298.15 K (kcal/mol): -1617.031707154