Molecule SMILES: C#CC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.63691, 1.55396, 1.38158
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 943.4226
Zero-point vibrational energy (Hartree): 0.112034
Internal energy at 0 K (Hartree): -383.417724
Internal energy at 298.15 K (Hartree): -383.410845
Enthalpy at 298.15 K (Hartree): -383.409901
Free energy at 298.15 K (Hartree): -383.4486
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1617.2983984791
Atomization energy at 298.15 K (kcal/mol): -1626.3150753
Atomization enthalpy at 298.15 K (kcal/mol): -1634.611999298
Atomization free energy at 298.15 K (kcal/mol): -1514.16039173