Molecule SMILES: C(C(=O)N)NC(=O)N
Rotational constants A, B, C (GHz): 5.11121, 1.04877, 0.9006
Dipole moment mu (Debye): 2.2868
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1216.0295
Zero-point vibrational energy (Hartree): 0.118951
Internal energy at 0 K (Hartree): -433.194491
Internal energy at 298.15 K (Hartree): -433.185566
Enthalpy at 298.15 K (Hartree): -433.184622
Free energy at 298.15 K (Hartree): -433.229089
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1425.4011262071
Atomization energy at 298.15 K (kcal/mol): -1433.130782069
Atomization enthalpy at 298.15 K (kcal/mol): -1441.428333576
Atomization free energy at 298.15 K (kcal/mol): -1325.860001046