Molecule SMILES: Cc1c[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 5.68818, 1.56428, 1.23628
Dipole moment mu (Debye): 6.0464
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 929.7967
Zero-point vibrational energy (Hartree): 0.109199
Internal energy at 0 K (Hartree): -378.792315
Internal energy at 298.15 K (Hartree): -378.785409
Enthalpy at 298.15 K (Hartree): -378.784465
Free energy at 298.15 K (Hartree): -378.823658
Heat capacity at 298.15 K (cal/mol K): 25.344
Atomization energy at 0 K (kcal/mol): -1458.654710644
Atomization energy at 298.15 K (kcal/mol): -1466.7640094511
Atomization enthalpy at 298.15 K (kcal/mol): -1474.468564953
Atomization free energy at 298.15 K (kcal/mol): -1364.320655165