Molecule SMILES: CC(C)(C)CCOC
Rotational constants A, B, C (GHz): 3.94537, 0.88969, 0.87894
Dipole moment mu (Debye): 0.9955
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1494.2921
Zero-point vibrational energy (Hartree): 0.220223
Internal energy at 0 K (Hartree): -351.407117
Internal energy at 298.15 K (Hartree): -351.3963
Enthalpy at 298.15 K (Hartree): -351.395356
Free energy at 298.15 K (Hartree): -351.442899
Heat capacity at 298.15 K (cal/mol K): 39.045
Atomization energy at 0 K (kcal/mol): -2140.2863618941
Atomization energy at 298.15 K (kcal/mol): -2154.82825546
Atomization enthalpy at 298.15 K (kcal/mol): -2168.462771012
Atomization free energy at 298.15 K (kcal/mol): -1982.499223844