Molecule SMILES: c1c2c(on1)OCCO2
Rotational constants A, B, C (GHz): 3.60955, 1.67641, 1.18169
Dipole moment mu (Debye): 4.4699
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 959.7548
Zero-point vibrational energy (Hartree): 0.103466
Internal energy at 0 K (Hartree): -473.797934
Internal energy at 298.15 K (Hartree): -473.791571
Enthalpy at 298.15 K (Hartree): -473.790627
Free energy at 298.15 K (Hartree): -473.828756
Heat capacity at 298.15 K (cal/mol K): 24.818
Atomization energy at 0 K (kcal/mol): -1433.9277184991
Atomization energy at 298.15 K (kcal/mol): -1442.377754693
Atomization enthalpy at 298.15 K (kcal/mol): -1450.081682686
Atomization free energy at 298.15 K (kcal/mol): -1336.6211528871