Molecule SMILES: CCOC(C)CC(C)C
Rotational constants A, B, C (GHz): 2.06586, 0.86372, 0.72189
Dipole moment mu (Debye): 0.9323
Isotropic polarizability alpha (Bohr^3): 93.77
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1806.4887
Zero-point vibrational energy (Hartree): 0.248681
Internal energy at 0 K (Hartree): -390.705293
Internal energy at 298.15 K (Hartree): -390.693066
Enthalpy at 298.15 K (Hartree): -390.692122
Free energy at 298.15 K (Hartree): -390.744007
Heat capacity at 298.15 K (cal/mol K): 43.805
Atomization energy at 0 K (kcal/mol): -2423.203814616
Atomization energy at 298.15 K (kcal/mol): -2439.527206233
Atomization enthalpy at 298.15 K (kcal/mol): -2454.940082291
Atomization free energy at 298.15 K (kcal/mol): -2244.758452777