Molecule SMILES: C#CC#CC1C2CCC12
Rotational constants A, B, C (GHz): 4.44445, 0.82518, 0.77976
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 96.22
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1482.4099
Zero-point vibrational energy (Hartree): 0.135381
Internal energy at 0 K (Hartree): -347.472077
Internal energy at 298.15 K (Hartree): -347.463771
Enthalpy at 298.15 K (Hartree): -347.462827
Free energy at 298.15 K (Hartree): -347.505318
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1787.7386280051
Atomization energy at 298.15 K (kcal/mol): -1797.6375824801
Atomization enthalpy at 298.15 K (kcal/mol): -1807.120498488
Atomization free energy at 298.15 K (kcal/mol): -1672.969741941