Molecule SMILES: C#CC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.40405, 1.70111, 1.4725
Dipole moment mu (Debye): 0.9732
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 884.3174
Zero-point vibrational energy (Hartree): 0.130823
Internal energy at 0 K (Hartree): -309.433989
Internal energy at 298.15 K (Hartree): -309.42706
Enthalpy at 298.15 K (Hartree): -309.426115
Free energy at 298.15 K (Hartree): -309.464696
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1667.686116161
Atomization energy at 298.15 K (kcal/mol): -1677.559970276
Atomization enthalpy at 298.15 K (kcal/mol): -1686.449890279
Atomization free energy at 298.15 K (kcal/mol): -1560.454240696