Molecule SMILES: N=C1NC2=C(N1)C=CO2
Rotational constants A, B, C (GHz): 5.19872, 1.3367, 1.06636
Dipole moment mu (Debye): 2.1515
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1039.5412
Zero-point vibrational energy (Hartree): 0.104075
Internal energy at 0 K (Hartree): -432.885247
Internal energy at 298.15 K (Hartree): -432.87846
Enthalpy at 298.15 K (Hartree): -432.877516
Free energy at 298.15 K (Hartree): -432.916202
Heat capacity at 298.15 K (cal/mol K): 27.055
Atomization energy at 0 K (kcal/mol): -1464.51815474
Atomization energy at 298.15 K (kcal/mol): -1472.702127118
Atomization enthalpy at 298.15 K (kcal/mol): -1480.406055111
Atomization free energy at 298.15 K (kcal/mol): -1367.190881331