Molecule SMILES: CC#CC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.65019, 0.93153, 0.88705
Dipole moment mu (Debye): 0.3692
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1395.3715
Zero-point vibrational energy (Hartree): 0.159436
Internal energy at 0 K (Hartree): -348.684232
Internal energy at 298.15 K (Hartree): -348.675899
Enthalpy at 298.15 K (Hartree): -348.674955
Free energy at 298.15 K (Hartree): -348.718386
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1920.5251799861
Atomization energy at 298.15 K (kcal/mol): -1932.1842972061
Atomization enthalpy at 298.15 K (kcal/mol): -1942.853205224
Atomization free energy at 298.15 K (kcal/mol): -1792.9582478671