Molecule SMILES: CC(=O)N(C)C(=O)CN
Rotational constants A, B, C (GHz): 3.24489, 1.03495, 0.81089
Dipole moment mu (Debye): 5.0049
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1417.6531
Zero-point vibrational energy (Hartree): 0.15709
Internal energy at 0 K (Hartree): -456.381839
Internal energy at 298.15 K (Hartree): -456.371142
Enthalpy at 298.15 K (Hartree): -456.370197
Free energy at 298.15 K (Hartree): -456.418914
Heat capacity at 298.15 K (cal/mol K): 36.759
Atomization energy at 0 K (kcal/mol): -1787.3771828211
Atomization energy at 298.15 K (kcal/mol): -1797.550358729
Atomization enthalpy at 298.15 K (kcal/mol): -1808.218639238
Atomization free energy at 298.15 K (kcal/mol): -1660.514943309