Molecule SMILES: CCN(C)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 2.82541, 1.14873, 0.87819
Dipole moment mu (Debye): 0.8757
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1343.7411
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -456.40978
Internal energy at 298.15 K (Hartree): -456.399452
Enthalpy at 298.15 K (Hartree): -456.398508
Free energy at 298.15 K (Hartree): -456.446178
Heat capacity at 298.15 K (cal/mol K): 36.378
Atomization energy at 0 K (kcal/mol): -1804.9104117901
Atomization energy at 298.15 K (kcal/mol): -1815.315138519
Atomization enthalpy at 298.15 K (kcal/mol): -1825.984046537
Atomization free energy at 298.15 K (kcal/mol): -1677.623348685