Molecule SMILES: C#CC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.96231, 1.40202, 1.20198
Dipole moment mu (Debye): 0.6465
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1039.6975
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -347.41999
Internal energy at 298.15 K (Hartree): -347.412702
Enthalpy at 298.15 K (Hartree): -347.411758
Free energy at 298.15 K (Hartree): -347.451282
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1755.053566722
Atomization energy at 298.15 K (kcal/mol): -1765.5913253591
Atomization enthalpy at 298.15 K (kcal/mol): -1775.074241367
Atomization free energy at 298.15 K (kcal/mol): -1639.0616656171