Molecule SMILES: CN=C1OC=CC(O)=N1
Rotational constants A, B, C (GHz): 3.83657, 1.22347, 0.93303
Dipole moment mu (Debye): 3.2628
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1196.2677
Zero-point vibrational energy (Hartree): 0.112866
Internal energy at 0 K (Hartree): -453.983424
Internal energy at 298.15 K (Hartree): -453.975382
Enthalpy at 298.15 K (Hartree): -453.974438
Free energy at 298.15 K (Hartree): -454.016665
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1538.0534244141
Atomization energy at 298.15 K (kcal/mol): -1546.338425741
Atomization enthalpy at 298.15 K (kcal/mol): -1554.635349739
Atomization free energy at 298.15 K (kcal/mol): -1435.52723894