Molecule SMILES: OC1C=CC2N=COC12
Rotational constants A, B, C (GHz): 2.85389, 1.86758, 1.32742
Dipole moment mu (Debye): 0.6327
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 935.7853
Zero-point vibrational energy (Hartree): 0.127161
Internal energy at 0 K (Hartree): -437.904376
Internal energy at 298.15 K (Hartree): -437.897514
Enthalpy at 298.15 K (Hartree): -437.89657
Free energy at 298.15 K (Hartree): -437.935705
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1637.0542643261
Atomization energy at 298.15 K (kcal/mol): -1646.968906526
Atomization enthalpy at 298.15 K (kcal/mol): -1655.858826529
Atomization free energy at 298.15 K (kcal/mol): -1526.9509076771