Molecule SMILES: CC(CCO)C(C)(C)C
Rotational constants A, B, C (GHz): 2.51674, 0.84779, 0.76501
Dipole moment mu (Debye): 1.3326
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1685.8492
Zero-point vibrational energy (Hartree): 0.248969
Internal energy at 0 K (Hartree): -390.697119
Internal energy at 298.15 K (Hartree): -390.685027
Enthalpy at 298.15 K (Hartree): -390.684083
Free energy at 298.15 K (Hartree): -390.734264
Heat capacity at 298.15 K (cal/mol K): 44.946
Atomization energy at 0 K (kcal/mol): -2418.07455605
Atomization energy at 298.15 K (kcal/mol): -2434.4826613821
Atomization enthalpy at 298.15 K (kcal/mol): -2449.89553744
Atomization free energy at 298.15 K (kcal/mol): -2238.64463259