Molecule SMILES: CCC(=O)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.44682, 1.00041, 0.82497
Dipole moment mu (Debye): 2.1563
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1361.4632
Zero-point vibrational energy (Hartree): 0.136986
Internal energy at 0 K (Hartree): -418.054407
Internal energy at 298.15 K (Hartree): -418.045864
Enthalpy at 298.15 K (Hartree): -418.04492
Free energy at 298.15 K (Hartree): -418.088466
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1718.9291286101
Atomization energy at 298.15 K (kcal/mol): -1728.677480925
Atomization enthalpy at 298.15 K (kcal/mol): -1738.160396933
Atomization free energy at 298.15 K (kcal/mol): -1603.801307398