Molecule SMILES: CC#CC1CC(C)CO1
Rotational constants A, B, C (GHz): 3.71663, 0.77384, 0.72186
Dipole moment mu (Debye): 1.5981
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1690.0995
Zero-point vibrational energy (Hartree): 0.181569
Internal energy at 0 K (Hartree): -387.07776
Internal energy at 298.15 K (Hartree): -387.067629
Enthalpy at 298.15 K (Hartree): -387.066684
Free energy at 298.15 K (Hartree): -387.115543
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -2030.4490690611
Atomization energy at 298.15 K (kcal/mol): -2042.7564030781
Atomization enthalpy at 298.15 K (kcal/mol): -2054.610675597
Atomization free energy at 298.15 K (kcal/mol): -1891.5323816591