Molecule SMILES: COC1C2OC(C)(C)C12
Rotational constants A, B, C (GHz): 3.18015, 1.26005, 1.133
Dipole moment mu (Debye): 1.3312
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1197.2792
Zero-point vibrational energy (Hartree): 0.179855
Internal energy at 0 K (Hartree): -424.177148
Internal energy at 298.15 K (Hartree): -424.16762
Enthalpy at 298.15 K (Hartree): -424.166676
Free energy at 298.15 K (Hartree): -424.211192
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1956.14008079
Atomization energy at 298.15 K (kcal/mol): -1968.825175225
Atomization enthalpy at 298.15 K (kcal/mol): -1980.680075253
Atomization free energy at 298.15 K (kcal/mol): -1814.621113565