Molecule SMILES: OC1CNC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.0772, 1.63432, 1.14556
Dipole moment mu (Debye): 2.893
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1008.5065
Zero-point vibrational energy (Hartree): 0.115217
Internal energy at 0 K (Hartree): -453.950638
Internal energy at 298.15 K (Hartree): -453.943419
Enthalpy at 298.15 K (Hartree): -453.942475
Free energy at 298.15 K (Hartree): -453.982739
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1517.4799143401
Atomization energy at 298.15 K (kcal/mol): -1526.2813555741
Atomization enthalpy at 298.15 K (kcal/mol): -1534.578279572
Atomization free energy at 298.15 K (kcal/mol): -1414.238368606