Molecule SMILES: CC12CC3OC3C1O2
Rotational constants A, B, C (GHz): 4.43836, 1.98248, 1.67918
Dipole moment mu (Debye): 3.3067
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 799.8612
Zero-point vibrational energy (Hartree): 0.130398
Internal energy at 0 K (Hartree): -383.709925
Internal energy at 298.15 K (Hartree): -383.703305
Enthalpy at 298.15 K (Hartree): -383.702361
Free energy at 298.15 K (Hartree): -383.74031
Heat capacity at 298.15 K (cal/mol K): 26.202
Atomization energy at 0 K (kcal/mol): -1567.4867340591
Atomization energy at 298.15 K (kcal/mol): -1577.553233437
Atomization enthalpy at 298.15 K (kcal/mol): -1586.443780949
Atomization free energy at 298.15 K (kcal/mol): -1459.5407533521