Molecule SMILES: CC12NC(C1O)C2O
Rotational constants A, B, C (GHz): 2.77499, 2.0107, 1.7105
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 853.4265
Zero-point vibrational energy (Hartree): 0.141969
Internal energy at 0 K (Hartree): -400.930583
Internal energy at 298.15 K (Hartree): -400.922917
Enthalpy at 298.15 K (Hartree): -400.921973
Free energy at 298.15 K (Hartree): -400.961996
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1557.004823723
Atomization energy at 298.15 K (kcal/mol): -1567.302873922
Atomization enthalpy at 298.15 K (kcal/mol): -1576.786417439
Atomization free energy at 298.15 K (kcal/mol): -1442.710334463