Molecule SMILES: C1CC(=O)N(C1)C(=O)N
Rotational constants A, B, C (GHz): 2.69155, 1.49915, 1.00336
Dipole moment mu (Debye): 6.3881
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1148.7138
Zero-point vibrational energy (Hartree): 0.137701
Internal energy at 0 K (Hartree): -455.227359
Internal energy at 298.15 K (Hartree): -455.218996
Enthalpy at 298.15 K (Hartree): -455.218052
Free energy at 298.15 K (Hartree): -455.260847
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1690.782212415
Atomization energy at 298.15 K (kcal/mol): -1700.642888841
Atomization enthalpy at 298.15 K (kcal/mol): -1710.125804849
Atomization free energy at 298.15 K (kcal/mol): -1575.040059892