Molecule SMILES: c1cc(cnc1)CC=O
Rotational constants A, B, C (GHz): 4.23367, 0.99035, 0.86163
Dipole moment mu (Debye): 1.0249
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1299.1766
Zero-point vibrational energy (Hartree): 0.125644
Internal energy at 0 K (Hartree): -400.816166
Internal energy at 298.15 K (Hartree): -400.80837
Enthalpy at 298.15 K (Hartree): -400.807426
Free energy at 298.15 K (Hartree): -400.850285
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1718.3775481991
Atomization energy at 298.15 K (kcal/mol): -1727.7067245021
Atomization enthalpy at 298.15 K (kcal/mol): -1736.596644505
Atomization free energy at 298.15 K (kcal/mol): -1610.2809653321