Molecule SMILES: O=C1C=CC2N=COC12
Rotational constants A, B, C (GHz): 3.1068, 1.82226, 1.29671
Dipole moment mu (Debye): 2.2428
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 915.5581
Zero-point vibrational energy (Hartree): 0.103607
Internal energy at 0 K (Hartree): -436.72492
Internal energy at 298.15 K (Hartree): -436.718449
Enthalpy at 298.15 K (Hartree): -436.717505
Free energy at 298.15 K (Hartree): -436.756198
Heat capacity at 298.15 K (cal/mol K): 24.623
Atomization energy at 0 K (kcal/mol): -1524.786629136
Atomization energy at 298.15 K (kcal/mol): -1533.1695218671
Atomization enthalpy at 298.15 K (kcal/mol): -1540.87344986
Atomization free energy at 298.15 K (kcal/mol): -1428.0222313