Molecule SMILES: OCC1=CC2NC1C2O
Rotational constants A, B, C (GHz): 4.05407, 1.02168, 0.98352
Dipole moment mu (Debye): 2.738
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1244.9594
Zero-point vibrational energy (Hartree): 0.148682
Internal energy at 0 K (Hartree): -439.026111
Internal energy at 298.15 K (Hartree): -439.018047
Enthalpy at 298.15 K (Hartree): -439.017103
Free energy at 298.15 K (Hartree): -439.058954
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1713.1014525271
Atomization energy at 298.15 K (kcal/mol): -1724.038934397
Atomization enthalpy at 298.15 K (kcal/mol): -1734.11484641
Atomization free energy at 298.15 K (kcal/mol): -1590.5771827321