Molecule SMILES: CC12C3C4C3C1(C#C)C24
Rotational constants A, B, C (GHz): 2.82991, 1.67205, 1.27604
Dipole moment mu (Debye): 0.9894
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1018.8172
Zero-point vibrational energy (Hartree): 0.133899
Internal energy at 0 K (Hartree): -347.418703
Internal energy at 298.15 K (Hartree): -347.41086
Enthalpy at 298.15 K (Hartree): -347.409916
Free energy at 298.15 K (Hartree): -347.450658
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1754.245962639
Atomization energy at 298.15 K (kcal/mol): -1764.4354537811
Atomization enthalpy at 298.15 K (kcal/mol): -1773.918369789
Atomization free energy at 298.15 K (kcal/mol): -1638.670100001