Molecule SMILES: C1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 5.00017, 2.63587, 1.80444
Dipole moment mu (Debye): 3.0176
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 677.4868
Zero-point vibrational energy (Hartree): 0.116017
Internal energy at 0 K (Hartree): -324.630221
Internal energy at 298.15 K (Hartree): -324.624197
Enthalpy at 298.15 K (Hartree): -324.623253
Free energy at 298.15 K (Hartree): -324.660011
Heat capacity at 298.15 K (cal/mol K): 22.914
Atomization energy at 0 K (kcal/mol): -1409.39148909
Atomization energy at 298.15 K (kcal/mol): -1418.054250835
Atomization enthalpy at 298.15 K (kcal/mol): -1425.759433846
Atomization free energy at 298.15 K (kcal/mol): -1316.832656572