Molecule SMILES: CC1=C(O)N=COC1=N
Rotational constants A, B, C (GHz): 2.38112, 1.88997, 1.0605
Dipole moment mu (Debye): 2.7283
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1058.3224
Zero-point vibrational energy (Hartree): 0.113438
Internal energy at 0 K (Hartree): -453.996923
Internal energy at 298.15 K (Hartree): -453.98899
Enthalpy at 298.15 K (Hartree): -453.988046
Free energy at 298.15 K (Hartree): -454.029466
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1546.524168405
Atomization energy at 298.15 K (kcal/mol): -1554.877568213
Atomization enthalpy at 298.15 K (kcal/mol): -1563.174492211
Atomization free energy at 298.15 K (kcal/mol): -1443.559981649