Molecule SMILES: Cn1cc(c(n1)C=O)N
Rotational constants A, B, C (GHz): 2.38101, 1.44012, 0.90338
Dipole moment mu (Debye): 6.0585
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1237.7127
Zero-point vibrational energy (Hartree): 0.124598
Internal energy at 0 K (Hartree): -434.09024
Internal energy at 298.15 K (Hartree): -434.081324
Enthalpy at 298.15 K (Hartree): -434.080379
Free energy at 298.15 K (Hartree): -434.124663
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1592.810487263
Atomization energy at 298.15 K (kcal/mol): -1601.435598468
Atomization enthalpy at 298.15 K (kcal/mol): -1610.324890962
Atomization free energy at 298.15 K (kcal/mol): -1484.288453294