Molecule SMILES: C#CC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.94522, 1.50472, 1.26609
Dipole moment mu (Debye): 1.1019
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 969.533
Zero-point vibrational energy (Hartree): 0.112121
Internal energy at 0 K (Hartree): -383.406585
Internal energy at 298.15 K (Hartree): -383.39971
Enthalpy at 298.15 K (Hartree): -383.398765
Free energy at 298.15 K (Hartree): -383.437525
Heat capacity at 298.15 K (cal/mol K): 28.22
Atomization energy at 0 K (kcal/mol): -1610.3085757281
Atomization energy at 298.15 K (kcal/mol): -1619.3277625851
Atomization enthalpy at 298.15 K (kcal/mol): -1627.624059074
Atomization free energy at 298.15 K (kcal/mol): -1507.2107295551