Molecule SMILES: Cc1c[nH]c(=O)cn1
Rotational constants A, B, C (GHz): 5.65836, 1.56738, 1.23677
Dipole moment mu (Debye): 4.0583
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 928.6565
Zero-point vibrational energy (Hartree): 0.108982
Internal energy at 0 K (Hartree): -378.785927
Internal energy at 298.15 K (Hartree): -378.779092
Enthalpy at 298.15 K (Hartree): -378.778148
Free energy at 298.15 K (Hartree): -378.816951
Heat capacity at 298.15 K (cal/mol K): 25.533
Atomization energy at 0 K (kcal/mol): -1454.646183152
Atomization energy at 298.15 K (kcal/mol): -1462.800035098
Atomization enthalpy at 298.15 K (kcal/mol): -1470.5045906
Atomization free energy at 298.15 K (kcal/mol): -1360.111952302