Molecule SMILES: CN=C(C=O)OC(=O)N
Rotational constants A, B, C (GHz): 3.12906, 1.01526, 0.85775
Dipole moment mu (Debye): 3.1422
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1333.3912
Zero-point vibrational energy (Hartree): 0.108869
Internal energy at 0 K (Hartree): -491.120073
Internal energy at 298.15 K (Hartree): -491.109992
Enthalpy at 298.15 K (Hartree): -491.109047
Free energy at 298.15 K (Hartree): -491.156841
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1487.126048992
Atomization energy at 298.15 K (kcal/mol): -1494.130931959
Atomization enthalpy at 298.15 K (kcal/mol): -1502.427228448
Atomization free energy at 298.15 K (kcal/mol): -1386.557064089