Molecule SMILES: CC#CC1(CC1)CCO
Rotational constants A, B, C (GHz): 1.82477, 1.02158, 0.7146
Dipole moment mu (Debye): 1.4633
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1649.9017
Zero-point vibrational energy (Hartree): 0.179998
Internal energy at 0 K (Hartree): -387.051903
Internal energy at 298.15 K (Hartree): -387.040994
Enthalpy at 298.15 K (Hartree): -387.04005
Free energy at 298.15 K (Hartree): -387.089894
Heat capacity at 298.15 K (cal/mol K): 38.148
Atomization energy at 0 K (kcal/mol): -2014.223568848
Atomization energy at 298.15 K (kcal/mol): -2026.0427008631
Atomization enthalpy at 298.15 K (kcal/mol): -2037.897600891
Atomization free energy at 298.15 K (kcal/mol): -1875.4374033181