Molecule SMILES: CC#CCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.05085, 0.83055, 0.78255
Dipole moment mu (Debye): 0.2327
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1567.7898
Zero-point vibrational energy (Hartree): 0.182232
Internal energy at 0 K (Hartree): -349.887599
Internal energy at 298.15 K (Hartree): -349.878333
Enthalpy at 298.15 K (Hartree): -349.877389
Free energy at 298.15 K (Hartree): -349.923908
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -2047.7971828751
Atomization energy at 298.15 K (kcal/mol): -2060.6479396861
Atomization enthalpy at 298.15 K (kcal/mol): -2072.502839714
Atomization free energy at 298.15 K (kcal/mol): -1908.211570879