Molecule SMILES: CC#CC12COC1C2C
Rotational constants A, B, C (GHz): 3.42848, 0.90678, 0.80861
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1502.7603
Zero-point vibrational energy (Hartree): 0.157332
Internal energy at 0 K (Hartree): -385.827705
Internal energy at 298.15 K (Hartree): -385.818113
Enthalpy at 298.15 K (Hartree): -385.817168
Free energy at 298.15 K (Hartree): -385.8639
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1873.87992598
Atomization energy at 298.15 K (kcal/mol): -1884.7483818601
Atomization enthalpy at 298.15 K (kcal/mol): -1895.416662369
Atomization free energy at 298.15 K (kcal/mol): -1747.3377160581