Molecule SMILES: C(C1CO1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.33071, 1.01361, 0.9706
Dipole moment mu (Debye): 1.777
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1272.988
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -422.933902
Internal energy at 298.15 K (Hartree): -422.925889
Enthalpy at 298.15 K (Hartree): -422.924944
Free energy at 298.15 K (Hartree): -422.967321
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1803.8436464901
Atomization energy at 298.15 K (kcal/mol): -1815.702311572
Atomization enthalpy at 298.15 K (kcal/mol): -1826.370592081
Atomization free energy at 298.15 K (kcal/mol): -1675.3034479121