Molecule SMILES: NC1COC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.04191, 1.40391, 0.99229
Dipole moment mu (Debye): 2.421
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1112.3826
Zero-point vibrational energy (Hartree): 0.114761
Internal energy at 0 K (Hartree): -491.157733
Internal energy at 298.15 K (Hartree): -491.149738
Enthalpy at 298.15 K (Hartree): -491.148794
Free energy at 298.15 K (Hartree): -491.190624
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1510.7580379321
Atomization energy at 298.15 K (kcal/mol): -1519.0719046731
Atomization enthalpy at 298.15 K (kcal/mol): -1527.368828671
Atomization free energy at 298.15 K (kcal/mol): -1407.7562006361