Molecule SMILES: OC1C2C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.46907, 1.91955, 1.77709
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 806.8779
Zero-point vibrational energy (Hartree): 0.127885
Internal energy at 0 K (Hartree): -437.836573
Internal energy at 298.15 K (Hartree): -437.830874
Enthalpy at 298.15 K (Hartree): -437.82993
Free energy at 298.15 K (Hartree): -437.86635
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1594.5072715991
Atomization energy at 298.15 K (kcal/mol): -1605.151706766
Atomization enthalpy at 298.15 K (kcal/mol): -1614.041626769
Atomization free energy at 298.15 K (kcal/mol): -1483.4300209821