Molecule SMILES: CC12COC1(C)COC2
Rotational constants A, B, C (GHz): 2.00501, 1.87862, 1.54174
Dipole moment mu (Debye): 2.3452
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1028.0685
Zero-point vibrational energy (Hartree): 0.182266
Internal energy at 0 K (Hartree): -424.225387
Internal energy at 298.15 K (Hartree): -424.216699
Enthalpy at 298.15 K (Hartree): -424.215755
Free energy at 298.15 K (Hartree): -424.258101
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1986.4104874411
Atomization energy at 298.15 K (kcal/mol): -1999.622689436
Atomization enthalpy at 298.15 K (kcal/mol): -2011.477589464
Atomization free energy at 298.15 K (kcal/mol): -1844.056933246