Molecule SMILES: CC1CC(O)C1(C)C#C
Rotational constants A, B, C (GHz): 1.75257, 1.61329, 1.12993
Dipole moment mu (Debye): 1.8174
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1216.2602
Zero-point vibrational energy (Hartree): 0.179949
Internal energy at 0 K (Hartree): -387.052171
Internal energy at 298.15 K (Hartree): -387.042148
Enthalpy at 298.15 K (Hartree): -387.041204
Free energy at 298.15 K (Hartree): -387.086228
Heat capacity at 298.15 K (cal/mol K): 38.549
Atomization energy at 0 K (kcal/mol): -2014.39174126
Atomization energy at 298.15 K (kcal/mol): -2026.7668462491
Atomization enthalpy at 298.15 K (kcal/mol): -2038.621746277
Atomization free energy at 298.15 K (kcal/mol): -1873.1369553241