Molecule SMILES: C1C2(CC13CO3)COC2
Rotational constants A, B, C (GHz): 4.76027, 0.97131, 0.94451
Dipole moment mu (Debye): 1.0515
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1280.5652
Zero-point vibrational energy (Hartree): 0.1585
Internal energy at 0 K (Hartree): -422.966145
Internal energy at 298.15 K (Hartree): -422.958003
Enthalpy at 298.15 K (Hartree): -422.957058
Free energy at 298.15 K (Hartree): -422.999762
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1824.0764191771
Atomization energy at 298.15 K (kcal/mol): -1835.8541355981
Atomization enthalpy at 298.15 K (kcal/mol): -1846.522416107
Atomization free energy at 298.15 K (kcal/mol): -1695.660467381