Molecule SMILES: CC12C=CCC1C1CC21
Rotational constants A, B, C (GHz): 2.23423, 2.02363, 1.51974
Dipole moment mu (Debye): 0.222
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 996.8968
Zero-point vibrational energy (Hartree): 0.184211
Internal energy at 0 K (Hartree): -349.940249
Internal energy at 298.15 K (Hartree): -349.932662
Enthalpy at 298.15 K (Hartree): -349.931717
Free energy at 298.15 K (Hartree): -349.971631
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -2080.835531725
Atomization energy at 298.15 K (kcal/mol): -2094.7398761471
Atomization enthalpy at 298.15 K (kcal/mol): -2106.594148666
Atomization free energy at 298.15 K (kcal/mol): -1938.1581828861