Molecule SMILES: CC1OC2(C)C3OC3C12
Rotational constants A, B, C (GHz): 2.4715, 1.89115, 1.36924
Dipole moment mu (Debye): 2.7096
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1007.6453
Zero-point vibrational energy (Hartree): 0.157645
Internal energy at 0 K (Hartree): -422.963391
Internal energy at 298.15 K (Hartree): -422.955268
Enthalpy at 298.15 K (Hartree): -422.954324
Free energy at 298.15 K (Hartree): -422.995469
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1822.3482593911
Atomization energy at 298.15 K (kcal/mol): -1834.1378984831
Atomization enthalpy at 298.15 K (kcal/mol): -1844.806806501
Atomization free energy at 298.15 K (kcal/mol): -1692.966571244