Molecule SMILES: C1CC23CC(CCC12)O3
Rotational constants A, B, C (GHz): 2.81124, 1.86051, 1.40977
Dipole moment mu (Debye): 1.4865
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 994.2372
Zero-point vibrational energy (Hartree): 0.185783
Internal energy at 0 K (Hartree): -387.071897
Internal energy at 298.15 K (Hartree): -387.06485
Enthalpy at 298.15 K (Hartree): -387.063906
Free energy at 298.15 K (Hartree): -387.10289
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -2026.769983794
Atomization energy at 298.15 K (kcal/mol): -2041.0125555671
Atomization enthalpy at 298.15 K (kcal/mol): -2052.867455595
Atomization free energy at 298.15 K (kcal/mol): -1883.5925102821