Molecule SMILES: CCCOC(CC)CC
Rotational constants A, B, C (GHz): 1.76478, 0.94261, 0.6578
Dipole moment mu (Debye): 0.8184
Isotropic polarizability alpha (Bohr^3): 93.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1869.0917
Zero-point vibrational energy (Hartree): 0.249279
Internal energy at 0 K (Hartree): -390.702982
Internal energy at 298.15 K (Hartree): -390.690759
Enthalpy at 298.15 K (Hartree): -390.689815
Free energy at 298.15 K (Hartree): -390.741597
Heat capacity at 298.15 K (cal/mol K): 43.246
Atomization energy at 0 K (kcal/mol): -2421.7536413171
Atomization energy at 298.15 K (kcal/mol): -2438.07954297
Atomization enthalpy at 298.15 K (kcal/mol): -2453.492419028
Atomization free energy at 298.15 K (kcal/mol): -2243.246156087