Molecule SMILES: CC1OC(N)=NC1C=O
Rotational constants A, B, C (GHz): 3.20094, 1.24048, 0.97505
Dipole moment mu (Debye): 3.0762
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1188.9121
Zero-point vibrational energy (Hartree): 0.135415
Internal energy at 0 K (Hartree): -455.180492
Internal energy at 298.15 K (Hartree): -455.171565
Enthalpy at 298.15 K (Hartree): -455.17062
Free energy at 298.15 K (Hartree): -455.215296
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1661.372748112
Atomization energy at 298.15 K (kcal/mol): -1670.879509462
Atomization enthalpy at 298.15 K (kcal/mol): -1680.361797961
Atomization free energy at 298.15 K (kcal/mol): -1546.456397433