Molecule SMILES: C1CC(=O)NCC=C1
Rotational constants A, B, C (GHz): 3.39657, 1.91437, 1.33293
Dipole moment mu (Debye): 3.6026
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 916.8435
Zero-point vibrational energy (Hartree): 0.144567
Internal energy at 0 K (Hartree): -363.899429
Internal energy at 298.15 K (Hartree): -363.892094
Enthalpy at 298.15 K (Hartree): -363.89115
Free energy at 298.15 K (Hartree): -363.931278
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1674.1312611001
Atomization energy at 298.15 K (kcal/mol): -1684.6376442871
Atomization enthalpy at 298.15 K (kcal/mol): -1694.121187804
Atomization free energy at 298.15 K (kcal/mol): -1560.3663894361