Molecule SMILES: C#CC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 3.06086, 1.55165, 1.35821
Dipole moment mu (Debye): 1.4674
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1001.8613
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -347.420779
Internal energy at 298.15 K (Hartree): -347.413522
Enthalpy at 298.15 K (Hartree): -347.412577
Free energy at 298.15 K (Hartree): -347.452126
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1755.548671323
Atomization energy at 298.15 K (kcal/mol): -1766.1058827391
Atomization enthalpy at 298.15 K (kcal/mol): -1775.588171238
Atomization free energy at 298.15 K (kcal/mol): -1639.5912832131