Molecule SMILES: CC1CCC(O1)C1CC1
Rotational constants A, B, C (GHz): 3.8263, 0.98359, 0.8783
Dipole moment mu (Debye): 1.4022
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1433.3015
Zero-point vibrational energy (Hartree): 0.206498
Internal energy at 0 K (Hartree): -388.293372
Internal energy at 298.15 K (Hartree): -388.284192
Enthalpy at 298.15 K (Hartree): -388.283248
Free energy at 298.15 K (Hartree): -388.328155
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -2165.404919655
Atomization energy at 298.15 K (kcal/mol): -2180.0861202191
Atomization enthalpy at 298.15 K (kcal/mol): -2193.127012257
Atomization free energy at 298.15 K (kcal/mol): -2011.234743481