Molecule SMILES: C1C(CO1)NC(=O)N
Rotational constants A, B, C (GHz): 5.69446, 1.0344, 1.00221
Dipole moment mu (Debye): 3.6225
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1170.8382
Zero-point vibrational energy (Hartree): 0.131172
Internal energy at 0 K (Hartree): -417.071108
Internal energy at 298.15 K (Hartree): -417.062913
Enthalpy at 298.15 K (Hartree): -417.061969
Free energy at 298.15 K (Hartree): -417.104857
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1496.581354604
Atomization energy at 298.15 K (kcal/mol): -1505.658272289
Atomization enthalpy at 298.15 K (kcal/mol): -1514.548819801
Atomization free energy at 298.15 K (kcal/mol): -1390.130100335