Molecule SMILES: CC1=NC(CO1)C(N)=O
Rotational constants A, B, C (GHz): 3.33609, 1.17942, 0.95258
Dipole moment mu (Debye): 2.7301
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1227.9795
Zero-point vibrational energy (Hartree): 0.136563
Internal energy at 0 K (Hartree): -455.209122
Internal energy at 298.15 K (Hartree): -455.20029
Enthalpy at 298.15 K (Hartree): -455.199346
Free energy at 298.15 K (Hartree): -455.243469
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1679.338330782
Atomization energy at 298.15 K (kcal/mol): -1688.904705487
Atomization enthalpy at 298.15 K (kcal/mol): -1698.387621495
Atomization free energy at 298.15 K (kcal/mol): -1564.13520849