Molecule SMILES: C#CC1CCC=CCC1
Rotational constants A, B, C (GHz): 3.14265, 1.13285, 0.88682
Dipole moment mu (Debye): 0.5926
Isotropic polarizability alpha (Bohr^3): 90.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1335.4885
Zero-point vibrational energy (Hartree): 0.183521
Internal energy at 0 K (Hartree): -349.936753
Internal energy at 298.15 K (Hartree): -349.927943
Enthalpy at 298.15 K (Hartree): -349.926998
Free energy at 298.15 K (Hartree): -349.970156
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -2078.6417602611
Atomization energy at 298.15 K (kcal/mol): -2091.7786611761
Atomization enthalpy at 298.15 K (kcal/mol): -2103.632933695
Atomization free energy at 298.15 K (kcal/mol): -1937.232607111