Molecule SMILES: CC1C2CC2C1CC#C
Rotational constants A, B, C (GHz): 3.13441, 1.14688, 0.97084
Dipole moment mu (Debye): 0.8349
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1282.8022
Zero-point vibrational energy (Hartree): 0.181621
Internal energy at 0 K (Hartree): -349.894101
Internal energy at 298.15 K (Hartree): -349.884976
Enthalpy at 298.15 K (Hartree): -349.884032
Free energy at 298.15 K (Hartree): -349.927822
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -2051.877246393
Atomization energy at 298.15 K (kcal/mol): -2064.8164819731
Atomization enthalpy at 298.15 K (kcal/mol): -2076.671382001
Atomization free energy at 298.15 K (kcal/mol): -1910.6676411051