Molecule SMILES: OC1C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 4.0247, 1.92072, 1.56253
Dipole moment mu (Debye): 2.4435
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 825.1152
Zero-point vibrational energy (Hartree): 0.130402
Internal energy at 0 K (Hartree): -383.657572
Internal energy at 298.15 K (Hartree): -383.650763
Enthalpy at 298.15 K (Hartree): -383.649819
Free energy at 298.15 K (Hartree): -383.688077
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1534.6347553821
Atomization energy at 298.15 K (kcal/mol): -1544.582655559
Atomization enthalpy at 298.15 K (kcal/mol): -1553.473203071
Atomization free energy at 298.15 K (kcal/mol): -1426.7640757551