Molecule SMILES: CC12CC1(CC=C2)C#C
Rotational constants A, B, C (GHz): 2.5215, 1.6249, 1.22026
Dipole moment mu (Debye): 0.7256
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1084.6162
Zero-point vibrational energy (Hartree): 0.158359
Internal energy at 0 K (Hartree): -348.728145
Internal energy at 298.15 K (Hartree): -348.719634
Enthalpy at 298.15 K (Hartree): -348.71869
Free energy at 298.15 K (Hartree): -348.760617
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1948.080982703
Atomization energy at 298.15 K (kcal/mol): -1959.6284033211
Atomization enthalpy at 298.15 K (kcal/mol): -1970.297311339
Atomization free energy at 298.15 K (kcal/mol): -1819.4585804461