Molecule SMILES: C#CC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.33222, 1.3413, 1.16864
Dipole moment mu (Debye): 1.1234
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1099.9461
Zero-point vibrational energy (Hartree): 0.160763
Internal energy at 0 K (Hartree): -385.839907
Internal energy at 298.15 K (Hartree): -385.832282
Enthalpy at 298.15 K (Hartree): -385.831338
Free energy at 298.15 K (Hartree): -385.871799
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1881.536790798
Atomization energy at 298.15 K (kcal/mol): -1893.6395568811
Atomization enthalpy at 298.15 K (kcal/mol): -1904.308464899
Atomization free energy at 298.15 K (kcal/mol): -1752.2944096491