Molecule SMILES: OC1=CNC=C(O)C1=N
Rotational constants A, B, C (GHz): 2.38705, 1.80401, 1.02749
Dipole moment mu (Debye): 6.987
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1074.6712
Zero-point vibrational energy (Hartree): 0.113464
Internal energy at 0 K (Hartree): -453.964075
Internal energy at 298.15 K (Hartree): -453.95567
Enthalpy at 298.15 K (Hartree): -453.954726
Free energy at 298.15 K (Hartree): -453.996777
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1525.911752773
Atomization energy at 298.15 K (kcal/mol): -1533.9689683331
Atomization enthalpy at 298.15 K (kcal/mol): -1542.265892331
Atomization free energy at 298.15 K (kcal/mol): -1423.047339948