Molecule SMILES: CN=C1OC(O)=NC=C1
Rotational constants A, B, C (GHz): 2.90952, 1.45427, 0.9755
Dipole moment mu (Debye): 1.8327
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1147.9023
Zero-point vibrational energy (Hartree): 0.113161
Internal energy at 0 K (Hartree): -453.989417
Internal energy at 298.15 K (Hartree): -453.981375
Enthalpy at 298.15 K (Hartree): -453.980431
Free energy at 298.15 K (Hartree): -454.022867
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1541.8140858511
Atomization energy at 298.15 K (kcal/mol): -1550.099087178
Atomization enthalpy at 298.15 K (kcal/mol): -1558.396011176
Atomization free energy at 298.15 K (kcal/mol): -1439.419049758