Molecule SMILES: CC1C2(C)OC(C)C12O
Rotational constants A, B, C (GHz): 1.8972, 1.50643, 1.41371
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1147.1104
Zero-point vibrational energy (Hartree): 0.179578
Internal energy at 0 K (Hartree): -424.193851
Internal energy at 298.15 K (Hartree): -424.183874
Enthalpy at 298.15 K (Hartree): -424.18293
Free energy at 298.15 K (Hartree): -424.227755
Heat capacity at 298.15 K (cal/mol K): 37.638
Atomization energy at 0 K (kcal/mol): -1966.6213636171
Atomization energy at 298.15 K (kcal/mol): -1979.024706511
Atomization enthalpy at 298.15 K (kcal/mol): -1990.879606539
Atomization free energy at 298.15 K (kcal/mol): -1825.014545132