Molecule SMILES: CC1CC2C(CC12)C#C
Rotational constants A, B, C (GHz): 4.43431, 0.9866, 0.90869
Dipole moment mu (Debye): 0.9755
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1354.2263
Zero-point vibrational energy (Hartree): 0.182038
Internal energy at 0 K (Hartree): -349.898687
Internal energy at 298.15 K (Hartree): -349.889815
Enthalpy at 298.15 K (Hartree): -349.888871
Free energy at 298.15 K (Hartree): -349.932574
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -2054.755002667
Atomization energy at 298.15 K (kcal/mol): -2067.8529980241
Atomization enthalpy at 298.15 K (kcal/mol): -2079.707898052
Atomization free energy at 298.15 K (kcal/mol): -1913.649563873