Molecule SMILES: C(=O)N(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.16387, 1.61584, 1.03503
Dipole moment mu (Debye): 4.7478
Isotropic polarizability alpha (Bohr^3): 61.0
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1101.9731
Zero-point vibrational energy (Hartree): 0.100536
Internal energy at 0 K (Hartree): -507.230592
Internal energy at 298.15 K (Hartree): -507.221746
Enthalpy at 298.15 K (Hartree): -507.220802
Free energy at 298.15 K (Hartree): -507.264619
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1407.873544819
Atomization energy at 298.15 K (kcal/mol): -1414.764221148
Atomization enthalpy at 298.15 K (kcal/mol): -1422.468149141
Atomization free energy at 298.15 K (kcal/mol): -1311.961931714