Molecule SMILES: Cc1c[nH]c(=O)nc1C
Rotational constants A, B, C (GHz): 3.02881, 1.40554, 0.97155
Dipole moment mu (Debye): 5.9545
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1184.4928
Zero-point vibrational energy (Hartree): 0.136936
Internal energy at 0 K (Hartree): -418.090355
Internal energy at 298.15 K (Hartree): -418.08203
Enthalpy at 298.15 K (Hartree): -418.081086
Free energy at 298.15 K (Hartree): -418.123213
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1741.486822142
Atomization energy at 298.15 K (kcal/mol): -1751.371971419
Atomization enthalpy at 298.15 K (kcal/mol): -1760.8548874271
Atomization free energy at 298.15 K (kcal/mol): -1625.605362621