Molecule SMILES: CC1(C)CC(CC#C)O1
Rotational constants A, B, C (GHz): 3.66167, 0.86598, 0.85537
Dipole moment mu (Debye): 2.0781
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1483.3408
Zero-point vibrational energy (Hartree): 0.179146
Internal energy at 0 K (Hartree): -387.055417
Internal energy at 298.15 K (Hartree): -387.045358
Enthalpy at 298.15 K (Hartree): -387.044414
Free energy at 298.15 K (Hartree): -387.090631
Heat capacity at 298.15 K (cal/mol K): 37.597
Atomization energy at 0 K (kcal/mol): -2016.428635474
Atomization energy at 298.15 K (kcal/mol): -2028.7811501391
Atomization enthalpy at 298.15 K (kcal/mol): -2040.636050167
Atomization free energy at 298.15 K (kcal/mol): -1875.899877451