Molecule SMILES: CCOC(C)(C)C(C)C
Rotational constants A, B, C (GHz): 2.42659, 1.00111, 0.88391
Dipole moment mu (Debye): 0.94
Isotropic polarizability alpha (Bohr^3): 92.83
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1554.8215
Zero-point vibrational energy (Hartree): 0.248272
Internal energy at 0 K (Hartree): -390.701945
Internal energy at 298.15 K (Hartree): -390.689866
Enthalpy at 298.15 K (Hartree): -390.688922
Free energy at 298.15 K (Hartree): -390.738995
Heat capacity at 298.15 K (cal/mol K): 44.885
Atomization energy at 0 K (kcal/mol): -2421.1029144841
Atomization energy at 298.15 K (kcal/mol): -2437.519177433
Atomization enthalpy at 298.15 K (kcal/mol): -2452.932053491
Atomization free energy at 298.15 K (kcal/mol): -2241.613377669