Molecule SMILES: CC1=CC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.32398, 1.58855, 1.00561
Dipole moment mu (Debye): 4.1726
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1181.4099
Zero-point vibrational energy (Hartree): 0.149087
Internal energy at 0 K (Hartree): -401.997889
Internal energy at 298.15 K (Hartree): -401.989511
Enthalpy at 298.15 K (Hartree): -401.988567
Free energy at 298.15 K (Hartree): -402.03088
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1832.067746292
Atomization energy at 298.15 K (kcal/mol): -1842.808817845
Atomization enthalpy at 298.15 K (kcal/mol): -1852.884729858
Atomization free energy at 298.15 K (kcal/mol): -1709.8923715011