Molecule SMILES: Cc1cc(=O)nc[nH]1
Rotational constants A, B, C (GHz): 4.01161, 1.85163, 1.27698
Dipole moment mu (Debye): 7.8231
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 900.7779
Zero-point vibrational energy (Hartree): 0.10907
Internal energy at 0 K (Hartree): -378.787302
Internal energy at 298.15 K (Hartree): -378.780346
Enthalpy at 298.15 K (Hartree): -378.779402
Free energy at 298.15 K (Hartree): -378.818559
Heat capacity at 298.15 K (cal/mol K): 25.692
Atomization energy at 0 K (kcal/mol): -1455.5090080271
Atomization energy at 298.15 K (kcal/mol): -1463.5869313841
Atomization enthalpy at 298.15 K (kcal/mol): -1471.291486886
Atomization free energy at 298.15 K (kcal/mol): -1361.120986774