Molecule SMILES: CC1(C)OCOC2CC12
Rotational constants A, B, C (GHz): 2.44297, 1.65913, 1.33014
Dipole moment mu (Debye): 1.9162
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1068.9324
Zero-point vibrational energy (Hartree): 0.182506
Internal energy at 0 K (Hartree): -424.218684
Internal energy at 298.15 K (Hartree): -424.210171
Enthalpy at 298.15 K (Hartree): -424.209227
Free energy at 298.15 K (Hartree): -424.25116
Heat capacity at 298.15 K (cal/mol K): 34.047
Atomization energy at 0 K (kcal/mol): -1982.2042946141
Atomization energy at 298.15 K (kcal/mol): -1995.526310684
Atomization enthalpy at 298.15 K (kcal/mol): -2007.381210712
Atomization free energy at 298.15 K (kcal/mol): -1839.701393277