Molecule SMILES: Cc1c(nc(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.15341, 1.46155, 1.00511
Dipole moment mu (Debye): 5.9461
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1113.3547
Zero-point vibrational energy (Hartree): 0.114093
Internal energy at 0 K (Hartree): -450.182819
Internal energy at 298.15 K (Hartree): -450.174666
Enthalpy at 298.15 K (Hartree): -450.173722
Free energy at 298.15 K (Hartree): -450.215385
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1502.30047163
Atomization energy at 298.15 K (kcal/mol): -1510.515191949
Atomization enthalpy at 298.15 K (kcal/mol): -1518.812115947
Atomization free energy at 298.15 K (kcal/mol): -1398.990527415