Molecule SMILES: CC1C=CC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.96127, 1.16082, 1.03214
Dipole moment mu (Debye): 1.0121
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1212.2747
Zero-point vibrational energy (Hartree): 0.158827
Internal energy at 0 K (Hartree): -348.723157
Internal energy at 298.15 K (Hartree): -348.714754
Enthalpy at 298.15 K (Hartree): -348.71381
Free energy at 298.15 K (Hartree): -348.755666
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1944.9509678111
Atomization energy at 298.15 K (kcal/mol): -1956.5661594011
Atomization enthalpy at 298.15 K (kcal/mol): -1967.235067419
Atomization free energy at 298.15 K (kcal/mol): -1816.3517833871