Molecule SMILES: C#CC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.75059, 1.73533, 1.5765
Dipole moment mu (Debye): 0.7203
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 844.8418
Zero-point vibrational energy (Hartree): 0.131162
Internal energy at 0 K (Hartree): -309.400561
Internal energy at 298.15 K (Hartree): -309.39403
Enthalpy at 298.15 K (Hartree): -309.393086
Free energy at 298.15 K (Hartree): -309.430815
Heat capacity at 298.15 K (cal/mol K): 26.983
Atomization energy at 0 K (kcal/mol): -1646.709745309
Atomization energy at 298.15 K (kcal/mol): -1656.833348006
Atomization enthalpy at 298.15 K (kcal/mol): -1665.723895518
Atomization free energy at 298.15 K (kcal/mol): -1539.193608267