Molecule SMILES: CC1(CC1)CC#CCO
Rotational constants A, B, C (GHz): 3.63323, 0.65207, 0.63253
Dipole moment mu (Debye): 1.3287
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1872.9366
Zero-point vibrational energy (Hartree): 0.179992
Internal energy at 0 K (Hartree): -387.044323
Internal energy at 298.15 K (Hartree): -387.033674
Enthalpy at 298.15 K (Hartree): -387.03273
Free energy at 298.15 K (Hartree): -387.082212
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -2009.4670506281
Atomization energy at 298.15 K (kcal/mol): -2021.4493349831
Atomization enthalpy at 298.15 K (kcal/mol): -2033.304235011
Atomization free energy at 298.15 K (kcal/mol): -1870.6168791801