Molecule SMILES: CC1(C)OC2C(CO)C12
Rotational constants A, B, C (GHz): 3.38611, 1.08755, 0.98397
Dipole moment mu (Debye): 1.9504
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1294.5912
Zero-point vibrational energy (Hartree): 0.180522
Internal energy at 0 K (Hartree): -424.18288
Internal energy at 298.15 K (Hartree): -424.17336
Enthalpy at 298.15 K (Hartree): -424.172416
Free energy at 298.15 K (Hartree): -424.216861
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -1959.7369623781
Atomization energy at 298.15 K (kcal/mol): -1972.427076885
Atomization enthalpy at 298.15 K (kcal/mol): -1984.281976913
Atomization free energy at 298.15 K (kcal/mol): -1818.178462086