Molecule SMILES: C(CNC(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 4.50515, 0.68755, 0.62302
Dipole moment mu (Debye): 2.8876
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1730.7117
Zero-point vibrational energy (Hartree): 0.147468
Internal energy at 0 K (Hartree): -472.480847
Internal energy at 298.15 K (Hartree): -472.470463
Enthalpy at 298.15 K (Hartree): -472.469519
Free energy at 298.15 K (Hartree): -472.517722
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1700.901422549
Atomization energy at 298.15 K (kcal/mol): -1710.381828521
Atomization enthalpy at 298.15 K (kcal/mol): -1720.457740534
Atomization free energy at 298.15 K (kcal/mol): -1580.291055204