Molecule SMILES: C1COCC12OCCO2
Rotational constants A, B, C (GHz): 3.74212, 1.21875, 1.2101
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1112.731
Zero-point vibrational energy (Hartree): 0.160641
Internal energy at 0 K (Hartree): -460.166071
Internal energy at 298.15 K (Hartree): -460.158111
Enthalpy at 298.15 K (Hartree): -460.157167
Free energy at 298.15 K (Hartree): -460.200234
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1812.8559307481
Atomization energy at 298.15 K (kcal/mol): -1824.7472262981
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4161343161
Atomization free energy at 298.15 K (kcal/mol): -1684.5265751941