Molecule SMILES: CC(=O)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.93391, 1.5899, 1.21154
Dipole moment mu (Debye): 2.2015
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 935.1211
Zero-point vibrational energy (Hartree): 0.108536
Internal energy at 0 K (Hartree): -378.76514
Internal energy at 298.15 K (Hartree): -378.757983
Enthalpy at 298.15 K (Hartree): -378.757039
Free energy at 298.15 K (Hartree): -378.796896
Heat capacity at 298.15 K (cal/mol K): 25.717
Atomization energy at 0 K (kcal/mol): -1441.602153569
Atomization energy at 298.15 K (kcal/mol): -1449.553947617
Atomization enthalpy at 298.15 K (kcal/mol): -1457.258503119
Atomization free energy at 298.15 K (kcal/mol): -1347.527259307