Molecule SMILES: c1nc2n(n1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.52453, 1.85955, 1.2173
Dipole moment mu (Debye): 3.1015
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.1152
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 902.6985
Zero-point vibrational energy (Hartree): 0.080882
Internal energy at 0 K (Hartree): -431.709932
Internal energy at 298.15 K (Hartree): -431.703911
Enthalpy at 298.15 K (Hartree): -431.702966
Free energy at 298.15 K (Hartree): -431.740533
Heat capacity at 298.15 K (cal/mol K): 22.801
Atomization energy at 0 K (kcal/mol): -1354.849034319
Atomization energy at 298.15 K (kcal/mol): -1361.7365731031
Atomization enthalpy at 298.15 K (kcal/mol): -1368.253881577
Atomization free energy at 298.15 K (kcal/mol): -1270.6705844961