Molecule SMILES: c1cn(nnc1=O)C=O
Rotational constants A, B, C (GHz): 5.17367, 1.1217, 0.92184
Dipole moment mu (Debye): 6.007
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1137.819
Zero-point vibrational energy (Hartree): 0.07702
Internal energy at 0 K (Hartree): -468.800481
Internal energy at 298.15 K (Hartree): -468.793278
Enthalpy at 298.15 K (Hartree): -468.792333
Free energy at 298.15 K (Hartree): -468.832826
Heat capacity at 298.15 K (cal/mol K): 25.864
Atomization energy at 0 K (kcal/mol): -1274.993493997
Atomization energy at 298.15 K (kcal/mol): -1281.138689634
Atomization enthalpy at 298.15 K (kcal/mol): -1287.655998108
Atomization free energy at 298.15 K (kcal/mol): -1191.653396198