Molecule SMILES: CC1CC(O)(C#C)C1C
Rotational constants A, B, C (GHz): 1.9701, 1.41562, 1.33328
Dipole moment mu (Debye): 1.0265
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1166.1268
Zero-point vibrational energy (Hartree): 0.179461
Internal energy at 0 K (Hartree): -387.051355
Internal energy at 298.15 K (Hartree): -387.041222
Enthalpy at 298.15 K (Hartree): -387.040278
Free energy at 298.15 K (Hartree): -387.085584
Heat capacity at 298.15 K (cal/mol K): 38.617
Atomization energy at 0 K (kcal/mol): -2013.8796939161
Atomization energy at 298.15 K (kcal/mol): -2026.1857729151
Atomization enthalpy at 298.15 K (kcal/mol): -2038.040672943
Atomization free energy at 298.15 K (kcal/mol): -1872.732839528