Molecule SMILES: CC1(C)COCC1(C)O
Rotational constants A, B, C (GHz): 1.82624, 1.79631, 1.45181
Dipole moment mu (Debye): 1.81
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1101.8503
Zero-point vibrational energy (Hartree): 0.204109
Internal energy at 0 K (Hartree): -425.437981
Internal energy at 298.15 K (Hartree): -425.427999
Enthalpy at 298.15 K (Hartree): -425.427054
Free energy at 298.15 K (Hartree): -425.471654
Heat capacity at 298.15 K (cal/mol K): 38.917
Atomization energy at 0 K (kcal/mol): -2119.4725158731
Atomization energy at 298.15 K (kcal/mol): -2133.64982671
Atomization enthalpy at 298.15 K (kcal/mol): -2146.690091239
Atomization free energy at 298.15 K (kcal/mol): -1964.349781037