Molecule SMILES: CC1=CC2CC1C2C#C
Rotational constants A, B, C (GHz): 3.97076, 1.12775, 1.05179
Dipole moment mu (Debye): 0.7594
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1213.9335
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -348.694687
Internal energy at 298.15 K (Hartree): -348.68653
Enthalpy at 298.15 K (Hartree): -348.685586
Free energy at 298.15 K (Hartree): -348.727027
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1927.085786581
Atomization energy at 298.15 K (kcal/mol): -1938.8553453851
Atomization enthalpy at 298.15 K (kcal/mol): -1949.524253403
Atomization free energy at 298.15 K (kcal/mol): -1798.3805531361