Molecule SMILES: C#CC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.20101, 1.6794, 1.25234
Dipole moment mu (Debye): 0.733
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1112.6178
Zero-point vibrational energy (Hartree): 0.183818
Internal energy at 0 K (Hartree): -349.930106
Internal energy at 298.15 K (Hartree): -349.921777
Enthalpy at 298.15 K (Hartree): -349.920832
Free energy at 298.15 K (Hartree): -349.962885
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -2074.4707079381
Atomization energy at 298.15 K (kcal/mol): -2087.9094406821
Atomization enthalpy at 298.15 K (kcal/mol): -2099.763713201
Atomization free energy at 298.15 K (kcal/mol): -1932.6699891721