Molecule SMILES: CC1CC(C)(CC#C)O1
Rotational constants A, B, C (GHz): 2.92264, 1.06737, 0.94006
Dipole moment mu (Debye): 1.9479
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1359.1558
Zero-point vibrational energy (Hartree): 0.179217
Internal energy at 0 K (Hartree): -387.055349
Internal energy at 298.15 K (Hartree): -387.045319
Enthalpy at 298.15 K (Hartree): -387.044374
Free energy at 298.15 K (Hartree): -387.090423
Heat capacity at 298.15 K (cal/mol K): 37.589
Atomization energy at 0 K (kcal/mol): -2016.385964862
Atomization energy at 298.15 K (kcal/mol): -2028.7566772881
Atomization enthalpy at 298.15 K (kcal/mol): -2040.610949807
Atomization free energy at 298.15 K (kcal/mol): -1875.7693555791