Molecule SMILES: O=C1C=CC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.88141, 1.20689, 1.0998
Dipole moment mu (Debye): 3.0077
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1099.5589
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -383.473319
Internal energy at 298.15 K (Hartree): -383.4658
Enthalpy at 298.15 K (Hartree): -383.464856
Free energy at 298.15 K (Hartree): -383.505196
Heat capacity at 298.15 K (cal/mol K): 29.43
Atomization energy at 0 K (kcal/mol): -1652.1847613341
Atomization energy at 298.15 K (kcal/mol): -1660.7998323951
Atomization enthalpy at 298.15 K (kcal/mol): -1669.096756393
Atomization free energy at 298.15 K (kcal/mol): -1549.674891094