Molecule SMILES: COC(=O)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.55498, 1.0783, 0.87671
Dipole moment mu (Debye): 2.0776
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1257.6568
Zero-point vibrational energy (Hartree): 0.114268
Internal energy at 0 K (Hartree): -453.999177
Internal energy at 298.15 K (Hartree): -453.991081
Enthalpy at 298.15 K (Hartree): -453.990137
Free energy at 298.15 K (Hartree): -454.032607
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1547.9385736911
Atomization energy at 298.15 K (kcal/mol): -1556.1896895321
Atomization enthalpy at 298.15 K (kcal/mol): -1564.48661353
Atomization free energy at 298.15 K (kcal/mol): -1445.530987418