Molecule SMILES: N=COC(=O)NC=O
Rotational constants A, B, C (GHz): 8.38528, 1.00157, 0.8947
Dipole moment mu (Debye): 2.4783
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1176.9144
Zero-point vibrational energy (Hartree): 0.082894
Internal energy at 0 K (Hartree): -451.851556
Internal energy at 298.15 K (Hartree): -451.84366
Enthalpy at 298.15 K (Hartree): -451.842716
Free energy at 298.15 K (Hartree): -451.884823
Heat capacity at 298.15 K (cal/mol K): 26.03
Atomization energy at 0 K (kcal/mol): -1222.8198857011
Atomization energy at 298.15 K (kcal/mol): -1228.529590092
Atomization enthalpy at 298.15 K (kcal/mol): -1235.048153584
Atomization free energy at 298.15 K (kcal/mol): -1142.552071966