Molecule SMILES: CC(C(=O)N)(C(=O)N)N
Rotational constants A, B, C (GHz): 2.14307, 1.49867, 1.24461
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1095.8814
Zero-point vibrational energy (Hartree): 0.147753
Internal energy at 0 K (Hartree): -472.480846
Internal energy at 298.15 K (Hartree): -472.471157
Enthalpy at 298.15 K (Hartree): -472.470213
Free energy at 298.15 K (Hartree): -472.515052
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -1700.90079504
Atomization energy at 298.15 K (kcal/mol): -1710.817319767
Atomization enthalpy at 298.15 K (kcal/mol): -1720.89323178
Atomization free energy at 298.15 K (kcal/mol): -1578.6156061741