Molecule SMILES: CC1CC(CC1O)C#C
Rotational constants A, B, C (GHz): 3.20268, 1.06124, 0.89833
Dipole moment mu (Debye): 1.3372
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1354.6859
Zero-point vibrational energy (Hartree): 0.181931
Internal energy at 0 K (Hartree): -387.07452
Internal energy at 298.15 K (Hartree): -387.064973
Enthalpy at 298.15 K (Hartree): -387.064029
Free energy at 298.15 K (Hartree): -387.108979
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -2028.4159399011
Atomization energy at 298.15 K (kcal/mol): -2041.0897391741
Atomization enthalpy at 298.15 K (kcal/mol): -2052.944639202
Atomization free energy at 298.15 K (kcal/mol): -1887.413412583