Molecule SMILES: c1cc(n(c1)C=O)N
Rotational constants A, B, C (GHz): 3.3925, 2.06333, 1.2892
Dipole moment mu (Debye): 3.7173
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 881.6405
Zero-point vibrational energy (Hartree): 0.108911
Internal energy at 0 K (Hartree): -378.7714
Internal energy at 298.15 K (Hartree): -378.764314
Enthalpy at 298.15 K (Hartree): -378.76337
Free energy at 298.15 K (Hartree): -378.802615
Heat capacity at 298.15 K (cal/mol K): 26.361
Atomization energy at 0 K (kcal/mol): -1445.5303599091
Atomization energy at 298.15 K (kcal/mol): -1453.526707096
Atomization enthalpy at 298.15 K (kcal/mol): -1461.231262598
Atomization free energy at 298.15 K (kcal/mol): -1351.115983278