Molecule SMILES: CC1CC(O)(CC#C)C1
Rotational constants A, B, C (GHz): 2.87279, 1.07362, 0.94117
Dipole moment mu (Debye): 1.0887
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1346.7264
Zero-point vibrational energy (Hartree): 0.179822
Internal energy at 0 K (Hartree): -387.053633
Internal energy at 298.15 K (Hartree): -387.043777
Enthalpy at 298.15 K (Hartree): -387.042833
Free energy at 298.15 K (Hartree): -387.088362
Heat capacity at 298.15 K (cal/mol K): 37.647
Atomization energy at 0 K (kcal/mol): -2015.309159418
Atomization energy at 298.15 K (kcal/mol): -2027.78905841
Atomization enthalpy at 298.15 K (kcal/mol): -2039.643958438
Atomization free energy at 298.15 K (kcal/mol): -1874.4760595301