Molecule SMILES: C1C(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 6.54357, 2.28209, 1.7108
Dipole moment mu (Debye): 2.3661
Isotropic polarizability alpha (Bohr^3): 47.87
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 656.8511
Zero-point vibrational energy (Hartree): 0.080444
Internal energy at 0 K (Hartree): -376.661483
Internal energy at 298.15 K (Hartree): -376.655485
Enthalpy at 298.15 K (Hartree): -376.654541
Free energy at 298.15 K (Hartree): -376.691657
Heat capacity at 298.15 K (cal/mol K): 21.211
Atomization energy at 0 K (kcal/mol): -1144.071271255
Atomization energy at 298.15 K (kcal/mol): -1150.083434984
Atomization enthalpy at 298.15 K (kcal/mol): -1156.00962998
Atomization free energy at 298.15 K (kcal/mol): -1071.24571426