Molecule SMILES: CC(C)COCC1CO1
Rotational constants A, B, C (GHz): 4.75803, 0.60584, 0.56132
Dipole moment mu (Debye): 2.3208
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 2038.6812
Zero-point vibrational energy (Hartree): 0.202894
Internal energy at 0 K (Hartree): -425.399498
Internal energy at 298.15 K (Hartree): -425.388739
Enthalpy at 298.15 K (Hartree): -425.387795
Free energy at 298.15 K (Hartree): -425.43663
Heat capacity at 298.15 K (cal/mol K): 38.027
Atomization energy at 0 K (kcal/mol): -2095.3240870261
Atomization energy at 298.15 K (kcal/mol): -2109.01382337
Atomization enthalpy at 298.15 K (kcal/mol): -2122.054715408
Atomization free energy at 298.15 K (kcal/mol): -1942.371905821