Molecule SMILES: C#CC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.20718, 0.84227, 0.82075
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1428.9828
Zero-point vibrational energy (Hartree): 0.158358
Internal energy at 0 K (Hartree): -385.820882
Internal energy at 298.15 K (Hartree): -385.812167
Enthalpy at 298.15 K (Hartree): -385.811223
Free energy at 298.15 K (Hartree): -385.8548
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1869.598432073
Atomization energy at 298.15 K (kcal/mol): -1881.0172133461
Atomization enthalpy at 298.15 K (kcal/mol): -1891.686121364
Atomization free energy at 298.15 K (kcal/mol): -1741.6273841581