Molecule SMILES: Cc1cc(n[nH]c1=O)N
Rotational constants A, B, C (GHz): 3.08941, 1.39251, 0.96667
Dipole moment mu (Debye): 4.0618
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1166.173
Zero-point vibrational energy (Hartree): 0.12612
Internal energy at 0 K (Hartree): -434.1213
Internal energy at 298.15 K (Hartree): -434.113118
Enthalpy at 298.15 K (Hartree): -434.112174
Free energy at 298.15 K (Hartree): -434.153829
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1612.300916803
Atomization energy at 298.15 K (kcal/mol): -1621.386619614
Atomization enthalpy at 298.15 K (kcal/mol): -1630.276539617
Atomization free energy at 298.15 K (kcal/mol): -1502.590380788