Molecule SMILES: OCC1=CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.88256, 1.36504, 0.99605
Dipole moment mu (Debye): 2.2997
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1154.7183
Zero-point vibrational energy (Hartree): 0.124584
Internal energy at 0 K (Hartree): -437.873072
Internal energy at 298.15 K (Hartree): -437.864979
Enthalpy at 298.15 K (Hartree): -437.864035
Free energy at 298.15 K (Hartree): -437.906102
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1617.41072259
Atomization energy at 298.15 K (kcal/mol): -1626.5529012111
Atomization enthalpy at 298.15 K (kcal/mol): -1635.442821214
Atomization free energy at 298.15 K (kcal/mol): -1508.37475875