Molecule SMILES: Cc1c(cn(n1)C=O)N
Rotational constants A, B, C (GHz): 3.53442, 1.15284, 0.87492
Dipole moment mu (Debye): 5.5516
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1268.3755
Zero-point vibrational energy (Hartree): 0.124624
Internal energy at 0 K (Hartree): -434.105273
Internal energy at 298.15 K (Hartree): -434.096643
Enthalpy at 298.15 K (Hartree): -434.095699
Free energy at 298.15 K (Hartree): -434.138502
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1602.24383006
Atomization energy at 298.15 K (kcal/mol): -1611.048408839
Atomization enthalpy at 298.15 K (kcal/mol): -1619.938328842
Atomization free energy at 298.15 K (kcal/mol): -1492.972550345