Molecule SMILES: CNc1nccn1C=O
Rotational constants A, B, C (GHz): 2.13577, 1.73322, 1.01321
Dipole moment mu (Debye): 2.2427
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1138.1717
Zero-point vibrational energy (Hartree): 0.125973
Internal energy at 0 K (Hartree): -434.113994
Internal energy at 298.15 K (Hartree): -434.10574
Enthalpy at 298.15 K (Hartree): -434.104796
Free energy at 298.15 K (Hartree): -434.147254
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1607.716336049
Atomization energy at 298.15 K (kcal/mol): -1616.7568582121
Atomization enthalpy at 298.15 K (kcal/mol): -1625.646778215
Atomization free energy at 298.15 K (kcal/mol): -1498.464509113