Molecule SMILES: C1CC1
Rotational constants A, B, C (GHz): 20.15852, 20.15302, 12.5891
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 30.82
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): 0.1042
HOMO-LUMO gap (Hartree): 0.393
Electronic spatial extent r2 (Bohr^2): 155.8145
Zero-point vibrational energy (Hartree): 0.081231
Internal energy at 0 K (Hartree): -117.824798
Internal energy at 298.15 K (Hartree): -117.821426
Enthalpy at 298.15 K (Hartree): -117.820482
Free energy at 298.15 K (Hartree): -117.849087
Heat capacity at 298.15 K (cal/mol K): 11.041
Atomization energy at 0 K (kcal/mol): -804.996155596
Atomization energy at 298.15 K (kcal/mol): -810.879052471
Atomization enthalpy at 298.15 K (kcal/mol): -815.621765493
Atomization free energy at 298.15 K (kcal/mol): -752.743481166