Molecule SMILES: Cc1c(ccc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.98148, 1.38562, 0.95409
Dipole moment mu (Debye): 4.9679
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1189.2148
Zero-point vibrational energy (Hartree): 0.137581
Internal energy at 0 K (Hartree): -418.082125
Internal energy at 298.15 K (Hartree): -418.073609
Enthalpy at 298.15 K (Hartree): -418.072665
Free energy at 298.15 K (Hartree): -418.11516
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1736.3224230721
Atomization energy at 298.15 K (kcal/mol): -1746.08771813
Atomization enthalpy at 298.15 K (kcal/mol): -1755.570634138
Atomization free energy at 298.15 K (kcal/mol): -1620.5520326441