Molecule SMILES: NC1=CC=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.2253, 1.41609, 0.9851
Dipole moment mu (Debye): 1.3504
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1121.123
Zero-point vibrational energy (Hartree): 0.113588
Internal energy at 0 K (Hartree): -453.985096
Internal energy at 298.15 K (Hartree): -453.977154
Enthalpy at 298.15 K (Hartree): -453.97621
Free energy at 298.15 K (Hartree): -454.017191
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1539.102619462
Atomization energy at 298.15 K (kcal/mol): -1547.450371689
Atomization enthalpy at 298.15 K (kcal/mol): -1555.747295687
Atomization free energy at 298.15 K (kcal/mol): -1435.857308674