Molecule SMILES: OC1CC11CC(O)C1
Rotational constants A, B, C (GHz): 4.63984, 1.22511, 1.12886
Dipole moment mu (Debye): 0.2651
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1082.9297
Zero-point vibrational energy (Hartree): 0.152216
Internal energy at 0 K (Hartree): -384.900287
Internal energy at 298.15 K (Hartree): -384.891808
Enthalpy at 298.15 K (Hartree): -384.890864
Free energy at 298.15 K (Hartree): -384.933469
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1686.597982403
Atomization energy at 298.15 K (kcal/mol): -1697.2750480381
Atomization enthalpy at 298.15 K (kcal/mol): -1707.35158756
Atomization free energy at 298.15 K (kcal/mol): -1567.036182597