Molecule SMILES: Cc1c(c(on1)C=O)N
Rotational constants A, B, C (GHz): 3.38701, 1.23852, 0.91277
Dipole moment mu (Debye): 6.5196
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1211.1475
Zero-point vibrational energy (Hartree): 0.11169
Internal energy at 0 K (Hartree): -453.951427
Internal energy at 298.15 K (Hartree): -453.942837
Enthalpy at 298.15 K (Hartree): -453.941892
Free energy at 298.15 K (Hartree): -453.984658
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1517.9750189411
Atomization energy at 298.15 K (kcal/mol): -1525.916145336
Atomization enthalpy at 298.15 K (kcal/mol): -1534.212441825
Atomization free energy at 298.15 K (kcal/mol): -1415.442558377