Molecule SMILES: C(C(=O)NC=O)N
Rotational constants A, B, C (GHz): 8.09329, 1.43488, 1.2358
Dipole moment mu (Debye): 4.4142
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 903.9591
Zero-point vibrational energy (Hartree): 0.101317
Internal energy at 0 K (Hartree): -377.811306
Internal energy at 298.15 K (Hartree): -377.803457
Enthalpy at 298.15 K (Hartree): -377.802513
Free energy at 298.15 K (Hartree): -377.844248
Heat capacity at 298.15 K (cal/mol K): 25.834
Atomization energy at 0 K (kcal/mol): -1237.743932248
Atomization energy at 298.15 K (kcal/mol): -1244.371682306
Atomization enthalpy at 298.15 K (kcal/mol): -1251.483869312
Atomization free energy at 298.15 K (kcal/mol): -1153.284358393