Molecule SMILES: N=C1CNC(=O)OCO1
Rotational constants A, B, C (GHz): 3.63889, 1.31145, 1.01459
Dipole moment mu (Debye): 1.7279
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1098.5701
Zero-point vibrational energy (Hartree): 0.114955
Internal energy at 0 K (Hartree): -491.120446
Internal energy at 298.15 K (Hartree): -491.112822
Enthalpy at 298.15 K (Hartree): -491.111877
Free energy at 298.15 K (Hartree): -491.153173
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1487.360109849
Atomization energy at 298.15 K (kcal/mol): -1495.906782429
Atomization enthalpy at 298.15 K (kcal/mol): -1504.203078918
Atomization free energy at 298.15 K (kcal/mol): -1384.255361077