Molecule SMILES: CC1(CC(O)C#C)CC1
Rotational constants A, B, C (GHz): 3.25023, 0.88479, 0.87017
Dipole moment mu (Debye): 1.1835
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1461.3112
Zero-point vibrational energy (Hartree): 0.179387
Internal energy at 0 K (Hartree): -387.040617
Internal energy at 298.15 K (Hartree): -387.030262
Enthalpy at 298.15 K (Hartree): -387.029318
Free energy at 298.15 K (Hartree): -387.076474
Heat capacity at 298.15 K (cal/mol K): 38.586
Atomization energy at 0 K (kcal/mol): -2007.141502274
Atomization energy at 298.15 K (kcal/mol): -2019.308274275
Atomization enthalpy at 298.15 K (kcal/mol): -2031.163174303
Atomization free energy at 298.15 K (kcal/mol): -1867.0162325381