Molecule SMILES: CC12CC3OC1C3O2
Rotational constants A, B, C (GHz): 3.81499, 2.27181, 2.11506
Dipole moment mu (Debye): 0.5219
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 724.9866
Zero-point vibrational energy (Hartree): 0.131244
Internal energy at 0 K (Hartree): -383.692346
Internal energy at 298.15 K (Hartree): -383.68626
Enthalpy at 298.15 K (Hartree): -383.685315
Free energy at 298.15 K (Hartree): -383.722159
Heat capacity at 298.15 K (cal/mol K): 24.989
Atomization energy at 0 K (kcal/mol): -1556.455753348
Atomization energy at 298.15 K (kcal/mol): -1566.8573425321
Atomization enthalpy at 298.15 K (kcal/mol): -1575.747262535
Atomization free energy at 298.15 K (kcal/mol): -1448.150837493