Molecule SMILES: CCOCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.40124, 0.67347, 0.59115
Dipole moment mu (Debye): 0.9123
Isotropic polarizability alpha (Bohr^3): 94.28
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 2034.4607
Zero-point vibrational energy (Hartree): 0.24913
Internal energy at 0 K (Hartree): -390.699494
Internal energy at 298.15 K (Hartree): -390.687336
Enthalpy at 298.15 K (Hartree): -390.686391
Free energy at 298.15 K (Hartree): -390.737779
Heat capacity at 298.15 K (cal/mol K): 43.542
Atomization energy at 0 K (kcal/mol): -2419.5648899251
Atomization energy at 298.15 K (kcal/mol): -2435.931579663
Atomization enthalpy at 298.15 K (kcal/mol): -2451.343828212
Atomization free energy at 298.15 K (kcal/mol): -2240.850326725