Molecule SMILES: C#CC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.79565, 1.48159, 1.48139
Dipole moment mu (Debye): 0.7081
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1021.8005
Zero-point vibrational energy (Hartree): 0.160481
Internal energy at 0 K (Hartree): -348.687552
Internal energy at 298.15 K (Hartree): -348.680153
Enthalpy at 298.15 K (Hartree): -348.679209
Free energy at 298.15 K (Hartree): -348.719017
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1922.608509866
Atomization energy at 298.15 K (kcal/mol): -1934.8537204921
Atomization enthalpy at 298.15 K (kcal/mol): -1945.52262851
Atomization free energy at 298.15 K (kcal/mol): -1793.3542060461