Molecule SMILES: CC1=C(CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.86823, 1.37907, 1.01844
Dipole moment mu (Debye): 1.009
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1197.5791
Zero-point vibrational energy (Hartree): 0.158792
Internal energy at 0 K (Hartree): -348.73758
Internal energy at 298.15 K (Hartree): -348.729021
Enthalpy at 298.15 K (Hartree): -348.728077
Free energy at 298.15 K (Hartree): -348.77038
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1954.001530118
Atomization energy at 298.15 K (kcal/mol): -1965.5188303041
Atomization enthalpy at 298.15 K (kcal/mol): -1976.187738322
Atomization free energy at 298.15 K (kcal/mol): -1825.584950813