Molecule SMILES: CCC12COC(C)C1O2
Rotational constants A, B, C (GHz): 3.93295, 1.09549, 0.97992
Dipole moment mu (Debye): 2.2118
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1304.1134
Zero-point vibrational energy (Hartree): 0.181521
Internal energy at 0 K (Hartree): -424.225435
Internal energy at 298.15 K (Hartree): -424.216261
Enthalpy at 298.15 K (Hartree): -424.215316
Free energy at 298.15 K (Hartree): -424.259413
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1986.4406078731
Atomization energy at 298.15 K (kcal/mol): -1999.347840494
Atomization enthalpy at 298.15 K (kcal/mol): -2011.202113013
Atomization free energy at 298.15 K (kcal/mol): -1844.880225054