Molecule SMILES: CC12CC3C(CC13)O2
Rotational constants A, B, C (GHz): 3.57651, 2.35624, 2.10443
Dipole moment mu (Debye): 1.4176
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 755.6848
Zero-point vibrational energy (Hartree): 0.155311
Internal energy at 0 K (Hartree): -347.771158
Internal energy at 298.15 K (Hartree): -347.764868
Enthalpy at 298.15 K (Hartree): -347.763924
Free energy at 298.15 K (Hartree): -347.801037
Heat capacity at 298.15 K (cal/mol K): 26.416
Atomization energy at 0 K (kcal/mol): -1742.2442255051
Atomization energy at 298.15 K (kcal/mol): -1754.29553585
Atomization enthalpy at 298.15 K (kcal/mol): -1764.372075372
Atomization free energy at 298.15 K (kcal/mol): -1620.8657871441