Molecule SMILES: CC12COC3(C)C1OC23
Rotational constants A, B, C (GHz): 2.90039, 1.83409, 1.31037
Dipole moment mu (Debye): 1.2341
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1003.6727
Zero-point vibrational energy (Hartree): 0.158496
Internal energy at 0 K (Hartree): -422.973034
Internal energy at 298.15 K (Hartree): -422.965237
Enthalpy at 298.15 K (Hartree): -422.964293
Free energy at 298.15 K (Hartree): -423.004606
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1828.3993286781
Atomization energy at 298.15 K (kcal/mol): -1840.393535704
Atomization enthalpy at 298.15 K (kcal/mol): -1851.062443722
Atomization free energy at 298.15 K (kcal/mol): -1698.7001209771