Molecule SMILES: C1C(CC1=O)NC(=O)N
Rotational constants A, B, C (GHz): 5.3902, 0.72973, 0.71405
Dipole moment mu (Debye): 4.3547
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1556.3617
Zero-point vibrational energy (Hartree): 0.135044
Internal energy at 0 K (Hartree): -455.190552
Internal energy at 298.15 K (Hartree): -455.181449
Enthalpy at 298.15 K (Hartree): -455.180505
Free energy at 298.15 K (Hartree): -455.225817
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1667.685488652
Atomization energy at 298.15 K (kcal/mol): -1677.081808418
Atomization enthalpy at 298.15 K (kcal/mol): -1686.564724426
Atomization free energy at 298.15 K (kcal/mol): -1553.058419622