Molecule SMILES: C1CC=CC1
Rotational constants A, B, C (GHz): 7.29736, 7.21425, 3.92627
Dipole moment mu (Debye): 0.1413
Isotropic polarizability alpha (Bohr^3): 50.34
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 375.5096
Zero-point vibrational energy (Hartree): 0.116471
Internal energy at 0 K (Hartree): -195.226072
Internal energy at 298.15 K (Hartree): -195.221411
Enthalpy at 298.15 K (Hartree): -195.220467
Free energy at 298.15 K (Hartree): -195.253489
Heat capacity at 298.15 K (cal/mol K): 17.052
Atomization energy at 0 K (kcal/mol): -1248.760480252
Atomization energy at 298.15 K (kcal/mol): -1257.38998402
Atomization enthalpy at 298.15 K (kcal/mol): -1264.503426044
Atomization free energy at 298.15 K (kcal/mol): -1166.845455392