Molecule SMILES: CCC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 2.37181, 1.44955, 1.08477
Dipole moment mu (Debye): 0.8615
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1209.8864
Zero-point vibrational energy (Hartree): 0.181511
Internal energy at 0 K (Hartree): -349.895493
Internal energy at 298.15 K (Hartree): -349.886335
Enthalpy at 298.15 K (Hartree): -349.885391
Free energy at 298.15 K (Hartree): -349.929065
Heat capacity at 298.15 K (cal/mol K): 35.615
Atomization energy at 0 K (kcal/mol): -2052.750738921
Atomization energy at 298.15 K (kcal/mol): -2065.6692667041
Atomization enthalpy at 298.15 K (kcal/mol): -2077.524166732
Atomization free energy at 298.15 K (kcal/mol): -1911.447634792