Molecule SMILES: CC1CN(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.9409, 1.30921, 1.03144
Dipole moment mu (Debye): 6.8595
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1166.154
Zero-point vibrational energy (Hartree): 0.136891
Internal energy at 0 K (Hartree): -455.218298
Internal energy at 298.15 K (Hartree): -455.209763
Enthalpy at 298.15 K (Hartree): -455.208819
Free energy at 298.15 K (Hartree): -455.25189
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1685.0963533661
Atomization energy at 298.15 K (kcal/mol): -1694.849098244
Atomization enthalpy at 298.15 K (kcal/mol): -1704.332014252
Atomization free energy at 298.15 K (kcal/mol): -1569.419461779