Molecule SMILES: CCC#CC12CC1CC2
Rotational constants A, B, C (GHz): 4.69418, 0.68955, 0.6658
Dipole moment mu (Debye): 0.1951
Isotropic polarizability alpha (Bohr^3): 96.28
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1812.6805
Zero-point vibrational energy (Hartree): 0.182243
Internal energy at 0 K (Hartree): -349.910489
Internal energy at 298.15 K (Hartree): -349.901032
Enthalpy at 298.15 K (Hartree): -349.900088
Free energy at 298.15 K (Hartree): -349.946464
Heat capacity at 298.15 K (cal/mol K): 34.882
Atomization energy at 0 K (kcal/mol): -2062.160863885
Atomization energy at 298.15 K (kcal/mol): -2074.8917664771
Atomization enthalpy at 298.15 K (kcal/mol): -2086.746666505
Atomization free energy at 298.15 K (kcal/mol): -1922.3656638831