Molecule SMILES: CC12N=CN3C(C13)C2O
Rotational constants A, B, C (GHz): 2.27252, 2.07715, 1.73964
Dipole moment mu (Debye): 1.478
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 889.6638
Zero-point vibrational energy (Hartree): 0.136615
Internal energy at 0 K (Hartree): -417.967053
Internal energy at 298.15 K (Hartree): -417.959728
Enthalpy at 298.15 K (Hartree): -417.958784
Free energy at 298.15 K (Hartree): -417.998277
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1664.113707424
Atomization energy at 298.15 K (kcal/mol): -1674.626365701
Atomization enthalpy at 298.15 K (kcal/mol): -1684.109281709
Atomization free energy at 298.15 K (kcal/mol): -1547.206898197