Molecule SMILES: NC1=COC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.10356, 1.50082, 1.01712
Dipole moment mu (Debye): 4.3723
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1071.0026
Zero-point vibrational energy (Hartree): 0.089041
Internal energy at 0 K (Hartree): -489.905687
Internal energy at 298.15 K (Hartree): -489.897797
Enthalpy at 298.15 K (Hartree): -489.896853
Free energy at 298.15 K (Hartree): -489.938947
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1352.939524432
Atomization energy at 298.15 K (kcal/mol): -1359.5421741301
Atomization enthalpy at 298.15 K (kcal/mol): -1366.6531061181
Atomization free energy at 298.15 K (kcal/mol): -1263.540199729