Molecule SMILES: CCCOC(C)(C)C
Rotational constants A, B, C (GHz): 3.88352, 0.93028, 0.91649
Dipole moment mu (Debye): 0.926
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1466.7759
Zero-point vibrational energy (Hartree): 0.219822
Internal energy at 0 K (Hartree): -351.417561
Internal energy at 298.15 K (Hartree): -351.406634
Enthalpy at 298.15 K (Hartree): -351.40569
Free energy at 298.15 K (Hartree): -351.453662
Heat capacity at 298.15 K (cal/mol K): 39.508
Atomization energy at 0 K (kcal/mol): -2146.84006589
Atomization energy at 298.15 K (kcal/mol): -2161.312933466
Atomization enthalpy at 298.15 K (kcal/mol): -2174.947449018
Atomization free energy at 298.15 K (kcal/mol): -1989.253103211