Molecule SMILES: c1[nH]c2c(n1)OCCO2
Rotational constants A, B, C (GHz): 3.5444, 1.70962, 1.19123
Dipole moment mu (Debye): 3.7235
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 968.1702
Zero-point vibrational energy (Hartree): 0.116317
Internal energy at 0 K (Hartree): -453.965013
Internal energy at 298.15 K (Hartree): -453.958387
Enthalpy at 298.15 K (Hartree): -453.957442
Free energy at 298.15 K (Hartree): -453.995942
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1526.5003562151
Atomization energy at 298.15 K (kcal/mol): -1535.673910286
Atomization enthalpy at 298.15 K (kcal/mol): -1543.970206775
Atomization free energy at 298.15 K (kcal/mol): -1422.5233699331