Molecule SMILES: CC1(C)C(O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.07186, 1.419, 1.17378
Dipole moment mu (Debye): 0.6824
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1203.5409
Zero-point vibrational energy (Hartree): 0.178169
Internal energy at 0 K (Hartree): -387.050008
Internal energy at 298.15 K (Hartree): -387.039196
Enthalpy at 298.15 K (Hartree): -387.038252
Free energy at 298.15 K (Hartree): -387.084709
Heat capacity at 298.15 K (cal/mol K): 40.587
Atomization energy at 0 K (kcal/mol): -2013.034439293
Atomization energy at 298.15 K (kcal/mol): -2024.9144396811
Atomization enthalpy at 298.15 K (kcal/mol): -2036.769339709
Atomization free energy at 298.15 K (kcal/mol): -1872.183769153