Molecule SMILES: CC1=C(O)OC=NC1=N
Rotational constants A, B, C (GHz): 2.38606, 1.88504, 1.05991
Dipole moment mu (Debye): 4.3899
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1058.9201
Zero-point vibrational energy (Hartree): 0.113194
Internal energy at 0 K (Hartree): -453.984751
Internal energy at 298.15 K (Hartree): -453.976625
Enthalpy at 298.15 K (Hartree): -453.975681
Free energy at 298.15 K (Hartree): -454.017488
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1538.8861288571
Atomization energy at 298.15 K (kcal/mol): -1547.1184194281
Atomization enthalpy at 298.15 K (kcal/mol): -1555.4153434261
Atomization free energy at 298.15 K (kcal/mol): -1436.043678847