Molecule SMILES: CC1(O)C2OC(C)(C)C12
Rotational constants A, B, C (GHz): 2.9626, 1.29597, 1.13791
Dipole moment mu (Debye): 0.359
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1184.2397
Zero-point vibrational energy (Hartree): 0.179209
Internal energy at 0 K (Hartree): -424.18843
Internal energy at 298.15 K (Hartree): -424.178856
Enthalpy at 298.15 K (Hartree): -424.177912
Free energy at 298.15 K (Hartree): -424.221707
Heat capacity at 298.15 K (cal/mol K): 37.526
Atomization energy at 0 K (kcal/mol): -1963.219637328
Atomization energy at 298.15 K (kcal/mol): -1975.875866349
Atomization enthalpy at 298.15 K (kcal/mol): -1987.730766377
Atomization free energy at 298.15 K (kcal/mol): -1821.2193707