Molecule SMILES: CC#CC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.80641, 0.96345, 0.86693
Dipole moment mu (Debye): 0.2226
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1409.2938
Zero-point vibrational energy (Hartree): 0.159444
Internal energy at 0 K (Hartree): -348.726357
Internal energy at 298.15 K (Hartree): -348.717609
Enthalpy at 298.15 K (Hartree): -348.716665
Free energy at 298.15 K (Hartree): -348.761527
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1946.9589966111
Atomization energy at 298.15 K (kcal/mol): -1958.3576975961
Atomization enthalpy at 298.15 K (kcal/mol): -1969.026605614
Atomization free energy at 298.15 K (kcal/mol): -1820.0296136361