Molecule SMILES: C#CC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.48248, 1.54581, 1.33191
Dipole moment mu (Debye): 0.8467
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 985.3221
Zero-point vibrational energy (Hartree): 0.136625
Internal energy at 0 K (Hartree): -347.490016
Internal energy at 298.15 K (Hartree): -347.483018
Enthalpy at 298.15 K (Hartree): -347.482074
Free energy at 298.15 K (Hartree): -347.520995
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1798.9955119561
Atomization energy at 298.15 K (kcal/mol): -1809.7152482031
Atomization enthalpy at 298.15 K (kcal/mol): -1819.198164211
Atomization free energy at 298.15 K (kcal/mol): -1682.8072005341