Molecule SMILES: Cn1cc(nc1N)C=O
Rotational constants A, B, C (GHz): 3.77349, 1.10754, 0.8625
Dipole moment mu (Debye): 7.2775
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1283.3501
Zero-point vibrational energy (Hartree): 0.125275
Internal energy at 0 K (Hartree): -434.11781
Internal energy at 298.15 K (Hartree): -434.109195
Enthalpy at 298.15 K (Hartree): -434.108251
Free energy at 298.15 K (Hartree): -434.151213
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1610.1109103931
Atomization energy at 298.15 K (kcal/mol): -1618.924901807
Atomization enthalpy at 298.15 K (kcal/mol): -1627.81482181
Atomization free energy at 298.15 K (kcal/mol): -1500.948817244