Molecule SMILES: CC1CC1C1CC1C#C
Rotational constants A, B, C (GHz): 3.19415, 0.98315, 0.82816
Dipole moment mu (Debye): 0.8864
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1451.6657
Zero-point vibrational energy (Hartree): 0.180938
Internal energy at 0 K (Hartree): -349.897902
Internal energy at 298.15 K (Hartree): -349.888315
Enthalpy at 298.15 K (Hartree): -349.887371
Free energy at 298.15 K (Hartree): -349.932799
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -2054.262408102
Atomization energy at 298.15 K (kcal/mol): -2066.9117345241
Atomization enthalpy at 298.15 K (kcal/mol): -2078.766634552
Atomization free energy at 298.15 K (kcal/mol): -1913.790753398