Molecule SMILES: CC1C2CC=C(C#C)C12
Rotational constants A, B, C (GHz): 2.80585, 1.31673, 1.12511
Dipole moment mu (Debye): 0.8071
Isotropic polarizability alpha (Bohr^3): 90.38
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1167.6246
Zero-point vibrational energy (Hartree): 0.159109
Internal energy at 0 K (Hartree): -348.728891
Internal energy at 298.15 K (Hartree): -348.720489
Enthalpy at 298.15 K (Hartree): -348.719545
Free energy at 298.15 K (Hartree): -348.76157
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1948.549104417
Atomization energy at 298.15 K (kcal/mol): -1960.1649235161
Atomization enthalpy at 298.15 K (kcal/mol): -1970.833831534
Atomization free energy at 298.15 K (kcal/mol): -1820.0565965231