Molecule SMILES: C(C(=O)N)NCC(=O)N
Rotational constants A, B, C (GHz): 5.00799, 0.65937, 0.59052
Dipole moment mu (Debye): 5.7612
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1801.2517
Zero-point vibrational energy (Hartree): 0.146306
Internal energy at 0 K (Hartree): -472.457093
Internal energy at 298.15 K (Hartree): -472.446534
Enthalpy at 298.15 K (Hartree): -472.44559
Free energy at 298.15 K (Hartree): -472.49415
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -1685.995573763
Atomization energy at 298.15 K (kcal/mol): -1695.36616566
Atomization enthalpy at 298.15 K (kcal/mol): -1705.442077673
Atomization free energy at 298.15 K (kcal/mol): -1565.499413056