Molecule SMILES: CC12CC3CC(CC13)O2
Rotational constants A, B, C (GHz): 2.75058, 1.90913, 1.64401
Dipole moment mu (Debye): 1.3761
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 944.7519
Zero-point vibrational energy (Hartree): 0.185563
Internal energy at 0 K (Hartree): -387.107316
Internal energy at 298.15 K (Hartree): -387.100338
Enthalpy at 298.15 K (Hartree): -387.099394
Free energy at 298.15 K (Hartree): -387.138053
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -2048.9957250651
Atomization energy at 298.15 K (kcal/mol): -2063.2815949591
Atomization enthalpy at 298.15 K (kcal/mol): -2075.136494987
Atomization free energy at 298.15 K (kcal/mol): -1905.6576092491