Molecule SMILES: Cc1c(nc([nH]1)C=O)N
Rotational constants A, B, C (GHz): 3.46486, 1.12031, 0.85233
Dipole moment mu (Debye): 6.1231
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1298.971
Zero-point vibrational energy (Hartree): 0.124699
Internal energy at 0 K (Hartree): -434.122675
Internal energy at 298.15 K (Hartree): -434.113851
Enthalpy at 298.15 K (Hartree): -434.112906
Free energy at 298.15 K (Hartree): -434.156304
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1613.163741678
Atomization energy at 298.15 K (kcal/mol): -1621.846583711
Atomization enthalpy at 298.15 K (kcal/mol): -1630.735876205
Atomization free energy at 298.15 K (kcal/mol): -1504.143465563