Molecule SMILES: c1c(c(c[nH]1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.73028, 1.52251, 0.98483
Dipole moment mu (Debye): 4.299
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.18
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1133.9382
Zero-point vibrational energy (Hartree): 0.126897
Internal energy at 0 K (Hartree): -434.13824
Internal energy at 298.15 K (Hartree): -434.129958
Enthalpy at 298.15 K (Hartree): -434.129014
Free energy at 298.15 K (Hartree): -434.170847
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1622.930919263
Atomization energy at 298.15 K (kcal/mol): -1631.953871174
Atomization enthalpy at 298.15 K (kcal/mol): -1640.843791177
Atomization free energy at 298.15 K (kcal/mol): -1513.26932895