Molecule SMILES: C(CNC(=O)N)NC=O
Rotational constants A, B, C (GHz): 4.99275, 0.66446, 0.60925
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1756.5623
Zero-point vibrational energy (Hartree): 0.147989
Internal energy at 0 K (Hartree): -472.469139
Internal energy at 298.15 K (Hartree): -472.458944
Enthalpy at 298.15 K (Hartree): -472.458
Free energy at 298.15 K (Hartree): -472.505829
Heat capacity at 298.15 K (cal/mol K): 35.349
Atomization energy at 0 K (kcal/mol): -1693.554547177
Atomization energy at 298.15 K (kcal/mol): -1703.15355235
Atomization enthalpy at 298.15 K (kcal/mol): -1713.229464363
Atomization free energy at 298.15 K (kcal/mol): -1572.828090667