Molecule SMILES: CC(C)C12COC1CO2
Rotational constants A, B, C (GHz): 2.62148, 1.40358, 1.19879
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1153.5059
Zero-point vibrational energy (Hartree): 0.18142
Internal energy at 0 K (Hartree): -424.189247
Internal energy at 298.15 K (Hartree): -424.180211
Enthalpy at 298.15 K (Hartree): -424.179267
Free energy at 298.15 K (Hartree): -424.222977
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1963.7323121811
Atomization energy at 298.15 K (kcal/mol): -1976.7261410441
Atomization enthalpy at 298.15 K (kcal/mol): -1988.581041072
Atomization free energy at 298.15 K (kcal/mol): -1822.0163071301