Molecule SMILES: CC12COC1(C)C(O)C2
Rotational constants A, B, C (GHz): 2.16645, 1.57563, 1.40502
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1088.2859
Zero-point vibrational energy (Hartree): 0.180262
Internal energy at 0 K (Hartree): -424.202278
Internal energy at 298.15 K (Hartree): -424.192752
Enthalpy at 298.15 K (Hartree): -424.191807
Free energy at 298.15 K (Hartree): -424.236202
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1971.90938196
Atomization energy at 298.15 K (kcal/mol): -1984.595731413
Atomization enthalpy at 298.15 K (kcal/mol): -1996.450003932
Atomization free energy at 298.15 K (kcal/mol): -1830.315113655