Molecule SMILES: C(COCCO)O
Rotational constants A, B, C (GHz): 5.74016, 1.1507, 1.09971
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1096.1744
Zero-point vibrational energy (Hartree): 0.147165
Internal energy at 0 K (Hartree): -383.969892
Internal energy at 298.15 K (Hartree): -383.96139
Enthalpy at 298.15 K (Hartree): -383.960446
Free energy at 298.15 K (Hartree): -384.003723
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1497.4479445331
Atomization energy at 298.15 K (kcal/mol): -1507.220769699
Atomization enthalpy at 298.15 K (kcal/mol): -1516.704940725
Atomization free energy at 298.15 K (kcal/mol): -1387.164492801