Molecule SMILES: C1CC1(C=O)NCC=O
Rotational constants A, B, C (GHz): 3.60348, 0.78732, 0.70809
Dipole moment mu (Debye): 2.013
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1566.6013
Zero-point vibrational energy (Hartree): 0.144385
Internal energy at 0 K (Hartree): -439.072666
Internal energy at 298.15 K (Hartree): -439.062959
Enthalpy at 298.15 K (Hartree): -439.062015
Free energy at 298.15 K (Hartree): -439.108829
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1742.3151340221
Atomization energy at 298.15 K (kcal/mol): -1752.221618605
Atomization enthalpy at 298.15 K (kcal/mol): -1762.297530618
Atomization free energy at 298.15 K (kcal/mol): -1621.8741941071