Molecule SMILES: CC1(CC=O)CNC1=O
Rotational constants A, B, C (GHz): 2.70915, 1.16213, 1.02637
Dipole moment mu (Debye): 4.9337
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1217.8285
Zero-point vibrational energy (Hartree): 0.145645
Internal energy at 0 K (Hartree): -439.118741
Internal energy at 298.15 K (Hartree): -439.109259
Enthalpy at 298.15 K (Hartree): -439.108315
Free energy at 298.15 K (Hartree): -439.15365
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1771.2276111971
Atomization energy at 298.15 K (kcal/mol): -1781.275285305
Atomization enthalpy at 298.15 K (kcal/mol): -1791.3511973181
Atomization free energy at 298.15 K (kcal/mol): -1649.9997749961