Molecule SMILES: Cc1cc(=O)cn[nH]1
Rotational constants A, B, C (GHz): 3.9095, 1.86014, 1.27043
Dipole moment mu (Debye): 5.7958
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 903.9057
Zero-point vibrational energy (Hartree): 0.108914
Internal energy at 0 K (Hartree): -378.757423
Internal energy at 298.15 K (Hartree): -378.750439
Enthalpy at 298.15 K (Hartree): -378.749495
Free energy at 298.15 K (Hartree): -378.788759
Heat capacity at 298.15 K (cal/mol K): 25.783
Atomization energy at 0 K (kcal/mol): -1436.7596666161
Atomization energy at 298.15 K (kcal/mol): -1444.820019721
Atomization enthalpy at 298.15 K (kcal/mol): -1452.524575223
Atomization free energy at 298.15 K (kcal/mol): -1342.4212185741