Molecule SMILES: CCC#CC1OC1CC
Rotational constants A, B, C (GHz): 3.73309, 0.63954, 0.57851
Dipole moment mu (Debye): 1.9955
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 2017.736
Zero-point vibrational energy (Hartree): 0.180046
Internal energy at 0 K (Hartree): -387.054138
Internal energy at 298.15 K (Hartree): -387.043515
Enthalpy at 298.15 K (Hartree): -387.04257
Free energy at 298.15 K (Hartree): -387.091556
Heat capacity at 298.15 K (cal/mol K): 37.162
Atomization energy at 0 K (kcal/mol): -2015.6260514631
Atomization energy at 298.15 K (kcal/mol): -2027.6246510521
Atomization enthalpy at 298.15 K (kcal/mol): -2039.478923571
Atomization free energy at 298.15 K (kcal/mol): -1876.4803232761