Molecule SMILES: C#CC1C2CC1C2
Rotational constants A, B, C (GHz): 7.06485, 2.01166, 1.91669
Dipole moment mu (Debye): 0.6381
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 706.5503
Zero-point vibrational energy (Hartree): 0.125894
Internal energy at 0 K (Hartree): -271.296056
Internal energy at 298.15 K (Hartree): -271.290104
Enthalpy at 298.15 K (Hartree): -271.28916
Free energy at 298.15 K (Hartree): -271.32551
Heat capacity at 298.15 K (cal/mol K): 23.696
Atomization energy at 0 K (kcal/mol): -1484.979968212
Atomization energy at 298.15 K (kcal/mol): -1494.577718367
Atomization enthalpy at 298.15 K (kcal/mol): -1502.875897383
Atomization free energy at 298.15 K (kcal/mol): -1386.088942375