Molecule SMILES: CC1=CN=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.23314, 1.43309, 0.99904
Dipole moment mu (Debye): 2.0095
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1122.3309
Zero-point vibrational energy (Hartree): 0.113626
Internal energy at 0 K (Hartree): -454.002301
Internal energy at 298.15 K (Hartree): -453.994524
Enthalpy at 298.15 K (Hartree): -453.993579
Free energy at 298.15 K (Hartree): -454.034599
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1549.898911807
Atomization energy at 298.15 K (kcal/mol): -1558.3502030191
Atomization enthalpy at 298.15 K (kcal/mol): -1566.646499508
Atomization free energy at 298.15 K (kcal/mol): -1446.780985346