Molecule SMILES: CC1=CC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.37943, 1.64413, 1.07761
Dipole moment mu (Debye): 4.91
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1130.723
Zero-point vibrational energy (Hartree): 0.148715
Internal energy at 0 K (Hartree): -401.966478
Internal energy at 298.15 K (Hartree): -401.958472
Enthalpy at 298.15 K (Hartree): -401.957528
Free energy at 298.15 K (Hartree): -401.999163
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1812.3570610931
Atomization energy at 298.15 K (kcal/mol): -1823.331565994
Atomization enthalpy at 298.15 K (kcal/mol): -1833.407478007
Atomization free energy at 298.15 K (kcal/mol): -1689.989668548