Molecule SMILES: CC1=CC(C)(O)C2OC12
Rotational constants A, B, C (GHz): 2.68198, 1.43393, 1.19801
Dipole moment mu (Debye): 2.3644
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1125.9456
Zero-point vibrational energy (Hartree): 0.1576
Internal energy at 0 K (Hartree): -423.021595
Internal energy at 298.15 K (Hartree): -423.012817
Enthalpy at 298.15 K (Hartree): -423.011873
Free energy at 298.15 K (Hartree): -423.05448
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1858.8717932271
Atomization energy at 298.15 K (kcal/mol): -1870.250413924
Atomization enthalpy at 298.15 K (kcal/mol): -1880.919321942
Atomization free energy at 298.15 K (kcal/mol): -1729.9965048431