Molecule SMILES: CC1(C)COC2COC12
Rotational constants A, B, C (GHz): 2.57044, 1.6506, 1.33777
Dipole moment mu (Debye): 0.7684
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1058.5472
Zero-point vibrational energy (Hartree): 0.182939
Internal energy at 0 K (Hartree): -424.220666
Internal energy at 298.15 K (Hartree): -424.212218
Enthalpy at 298.15 K (Hartree): -424.211273
Free energy at 298.15 K (Hartree): -424.25319
Heat capacity at 298.15 K (cal/mol K): 33.159
Atomization energy at 0 K (kcal/mol): -1983.4480174521
Atomization energy at 298.15 K (kcal/mol): -1996.810821607
Atomization enthalpy at 298.15 K (kcal/mol): -2008.6650941261
Atomization free energy at 298.15 K (kcal/mol): -1840.975236547