Molecule SMILES: C#CC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.89679, 1.14159, 0.96367
Dipole moment mu (Debye): 0.8956
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1239.4435
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -348.719338
Internal energy at 298.15 K (Hartree): -348.711329
Enthalpy at 298.15 K (Hartree): -348.710385
Free energy at 298.15 K (Hartree): -348.751783
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1942.55451094
Atomization energy at 298.15 K (kcal/mol): -1954.4169410761
Atomization enthalpy at 298.15 K (kcal/mol): -1965.085849094
Atomization free energy at 298.15 K (kcal/mol): -1813.91516594