Molecule SMILES: CN(C(=O)CO)C(=O)N
Rotational constants A, B, C (GHz): 3.26806, 1.09118, 0.82652
Dipole moment mu (Debye): 0.3563
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1321.1509
Zero-point vibrational energy (Hartree): 0.134829
Internal energy at 0 K (Hartree): -492.350815
Internal energy at 298.15 K (Hartree): -492.341155
Enthalpy at 298.15 K (Hartree): -492.34021
Free energy at 298.15 K (Hartree): -492.385868
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1631.576110756
Atomization energy at 298.15 K (kcal/mol): -1640.6222805
Atomization enthalpy at 298.15 K (kcal/mol): -1650.104568999
Atomization free energy at 298.15 K (kcal/mol): -1516.559986146