Molecule SMILES: C#CCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.19228, 1.16057, 1.02363
Dipole moment mu (Debye): 0.6731
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1254.3118
Zero-point vibrational energy (Hartree): 0.182019
Internal energy at 0 K (Hartree): -349.899137
Internal energy at 298.15 K (Hartree): -349.890209
Enthalpy at 298.15 K (Hartree): -349.889265
Free energy at 298.15 K (Hartree): -349.933837
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -2055.037381717
Atomization energy at 298.15 K (kcal/mol): -2068.1002365701
Atomization enthalpy at 298.15 K (kcal/mol): -2079.955136598
Atomization free energy at 298.15 K (kcal/mol): -1914.44210774