Molecule SMILES: Cc1cc(=O)nc(o1)N
Rotational constants A, B, C (GHz): 2.06888, 1.84845, 0.98254
Dipole moment mu (Debye): 6.4229
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1139.3436
Zero-point vibrational energy (Hartree): 0.113107
Internal energy at 0 K (Hartree): -454.019012
Internal energy at 298.15 K (Hartree): -454.010846
Enthalpy at 298.15 K (Hartree): -454.009902
Free energy at 298.15 K (Hartree): -454.051698
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1560.385214706
Atomization energy at 298.15 K (kcal/mol): -1568.592404917
Atomization enthalpy at 298.15 K (kcal/mol): -1576.8893289151
Atomization free energy at 298.15 K (kcal/mol): -1457.5107617371