Molecule SMILES: CC1C2CC3(CCC13)O2
Rotational constants A, B, C (GHz): 2.78419, 1.6988, 1.34449
Dipole moment mu (Debye): 1.5025
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1043.8826
Zero-point vibrational energy (Hartree): 0.184261
Internal energy at 0 K (Hartree): -387.0443
Internal energy at 298.15 K (Hartree): -387.036833
Enthalpy at 298.15 K (Hartree): -387.035889
Free energy at 298.15 K (Hartree): -387.075665
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -2009.4526179211
Atomization energy at 298.15 K (kcal/mol): -2023.4316359141
Atomization enthalpy at 298.15 K (kcal/mol): -2035.286535942
Atomization free energy at 298.15 K (kcal/mol): -1866.5085777571