Molecule SMILES: O=C1C=CC2CC12C#C
Rotational constants A, B, C (GHz): 2.66885, 1.69383, 1.21303
Dipole moment mu (Debye): 3.7536
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1010.3494
Zero-point vibrational energy (Hartree): 0.112263
Internal energy at 0 K (Hartree): -383.472836
Internal energy at 298.15 K (Hartree): -383.465302
Enthalpy at 298.15 K (Hartree): -383.464358
Free energy at 298.15 K (Hartree): -383.504685
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1651.881674487
Atomization energy at 298.15 K (kcal/mol): -1660.4873329131
Atomization enthalpy at 298.15 K (kcal/mol): -1668.784256911
Atomization free energy at 298.15 K (kcal/mol): -1549.3542339951