Molecule SMILES: CC1(C)OC2C(O)C12
Rotational constants A, B, C (GHz): 3.57579, 1.90847, 1.60318
Dipole moment mu (Debye): 1.7557
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 868.4212
Zero-point vibrational energy (Hartree): 0.152242
Internal energy at 0 K (Hartree): -384.899584
Internal energy at 298.15 K (Hartree): -384.891694
Enthalpy at 298.15 K (Hartree): -384.89075
Free energy at 298.15 K (Hartree): -384.931055
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1686.1568435761
Atomization energy at 298.15 K (kcal/mol): -1697.203512012
Atomization enthalpy at 298.15 K (kcal/mol): -1707.2800515341
Atomization free energy at 298.15 K (kcal/mol): -1565.521375871