Molecule SMILES: O=C1C=CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.45459, 1.60508, 1.41079
Dipole moment mu (Debye): 3.4352
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 979.176
Zero-point vibrational energy (Hartree): 0.112494
Internal energy at 0 K (Hartree): -383.469878
Internal energy at 298.15 K (Hartree): -383.462441
Enthalpy at 298.15 K (Hartree): -383.461496
Free energy at 298.15 K (Hartree): -383.501825
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1650.025502865
Atomization energy at 298.15 K (kcal/mol): -1658.692029664
Atomization enthalpy at 298.15 K (kcal/mol): -1666.988326153
Atomization free energy at 298.15 K (kcal/mol): -1547.559558255