Molecule SMILES: OCCC12OC1C1NC21
Rotational constants A, B, C (GHz): 4.04443, 0.95682, 0.88419
Dipole moment mu (Debye): 4.4745
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1332.0972
Zero-point vibrational energy (Hartree): 0.146017
Internal energy at 0 K (Hartree): -438.969324
Internal energy at 298.15 K (Hartree): -438.960849
Enthalpy at 298.15 K (Hartree): -438.959905
Free energy at 298.15 K (Hartree): -439.003072
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1677.467098944
Atomization energy at 298.15 K (kcal/mol): -1688.146674615
Atomization enthalpy at 298.15 K (kcal/mol): -1698.222586628
Atomization free energy at 298.15 K (kcal/mol): -1555.510724794