Molecule SMILES: OC1CC11NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.37083, 1.26645, 1.04325
Dipole moment mu (Debye): 5.7409
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1129.8467
Zero-point vibrational energy (Hartree): 0.124713
Internal energy at 0 K (Hartree): -437.908177
Internal energy at 298.15 K (Hartree): -437.900385
Enthalpy at 298.15 K (Hartree): -437.899441
Free energy at 298.15 K (Hartree): -437.940359
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1639.4394260351
Atomization energy at 298.15 K (kcal/mol): -1648.770484865
Atomization enthalpy at 298.15 K (kcal/mol): -1657.660404868
Atomization free energy at 298.15 K (kcal/mol): -1529.871334563