Molecule SMILES: CC12CC3C(O1)C3O2
Rotational constants A, B, C (GHz): 4.03814, 2.29686, 2.27482
Dipole moment mu (Debye): 1.4674
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 703.0686
Zero-point vibrational energy (Hartree): 0.132003
Internal energy at 0 K (Hartree): -383.737499
Internal energy at 298.15 K (Hartree): -383.731519
Enthalpy at 298.15 K (Hartree): -383.730575
Free energy at 298.15 K (Hartree): -383.767166
Heat capacity at 298.15 K (cal/mol K): 24.814
Atomization energy at 0 K (kcal/mol): -1584.7896672251
Atomization energy at 298.15 K (kcal/mol): -1595.2577723631
Atomization enthalpy at 298.15 K (kcal/mol): -1604.148319875
Atomization free energy at 298.15 K (kcal/mol): -1476.393135056