Molecule SMILES: Cc1c(n(cn1)C=O)N
Rotational constants A, B, C (GHz): 3.35155, 1.28147, 0.93658
Dipole moment mu (Debye): 4.1175
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1198.2192
Zero-point vibrational energy (Hartree): 0.124738
Internal energy at 0 K (Hartree): -434.123945
Internal energy at 298.15 K (Hartree): -434.115086
Enthalpy at 298.15 K (Hartree): -434.114142
Free energy at 298.15 K (Hartree): -434.157856
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1613.960678108
Atomization energy at 298.15 K (kcal/mol): -1622.6215573261
Atomization enthalpy at 298.15 K (kcal/mol): -1631.511477329
Atomization free energy at 298.15 K (kcal/mol): -1505.117359531