Molecule SMILES: C#CC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.81514, 1.76752, 1.61034
Dipole moment mu (Debye): 0.7528
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 832.0238
Zero-point vibrational energy (Hartree): 0.131037
Internal energy at 0 K (Hartree): -309.38432
Internal energy at 298.15 K (Hartree): -309.37783
Enthalpy at 298.15 K (Hartree): -309.376886
Free energy at 298.15 K (Hartree): -309.414554
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1636.51837164
Atomization energy at 298.15 K (kcal/mol): -1646.6677022061
Atomization enthalpy at 298.15 K (kcal/mol): -1655.558249718
Atomization free energy at 298.15 K (kcal/mol): -1528.9896844181