Molecule SMILES: CC#CC1(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.04988, 1.12426, 0.99227
Dipole moment mu (Debye): 1.7322
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1398.6446
Zero-point vibrational energy (Hartree): 0.178716
Internal energy at 0 K (Hartree): -387.061082
Internal energy at 298.15 K (Hartree): -387.049834
Enthalpy at 298.15 K (Hartree): -387.04889
Free energy at 298.15 K (Hartree): -387.097926
Heat capacity at 298.15 K (cal/mol K): 39.613
Atomization energy at 0 K (kcal/mol): -2019.9834739591
Atomization energy at 298.15 K (kcal/mol): -2031.5898804231
Atomization enthalpy at 298.15 K (kcal/mol): -2043.444780451
Atomization free energy at 298.15 K (kcal/mol): -1880.477555606