Molecule SMILES: c1nc2n(n1)C=CC2=O
Rotational constants A, B, C (GHz): 3.66778, 1.76704, 1.19252
Dipole moment mu (Debye): 3.515
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.116
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 917.8051
Zero-point vibrational energy (Hartree): 0.080619
Internal energy at 0 K (Hartree): -431.694246
Internal energy at 298.15 K (Hartree): -431.688177
Enthalpy at 298.15 K (Hartree): -431.687233
Free energy at 298.15 K (Hartree): -431.724862
Heat capacity at 298.15 K (cal/mol K): 22.967
Atomization energy at 0 K (kcal/mol): -1345.005928145
Atomization energy at 298.15 K (kcal/mol): -1351.863346497
Atomization enthalpy at 298.15 K (kcal/mol): -1358.38128248
Atomization free energy at 298.15 K (kcal/mol): -1260.836890957