Molecule SMILES: CC(C)C(C)(C)COC
Rotational constants A, B, C (GHz): 2.59555, 0.94681, 0.84147
Dipole moment mu (Debye): 1.0123
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1586.8085
Zero-point vibrational energy (Hartree): 0.248681
Internal energy at 0 K (Hartree): -390.692068
Internal energy at 298.15 K (Hartree): -390.679956
Enthalpy at 298.15 K (Hartree): -390.679012
Free energy at 298.15 K (Hartree): -390.729121
Heat capacity at 298.15 K (cal/mol K): 44.53
Atomization energy at 0 K (kcal/mol): -2414.9050080911
Atomization energy at 298.15 K (kcal/mol): -2431.300563243
Atomization enthalpy at 298.15 K (kcal/mol): -2446.713439301
Atomization free energy at 298.15 K (kcal/mol): -2235.417353803