Molecule SMILES: CC12OCC1NC2=O
Rotational constants A, B, C (GHz): 3.00127, 2.29636, 1.7598
Dipole moment mu (Debye): 4.163
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 789.9902
Zero-point vibrational energy (Hartree): 0.11884
Internal energy at 0 K (Hartree): -399.796403
Internal energy at 298.15 K (Hartree): -399.789274
Enthalpy at 298.15 K (Hartree): -399.78833
Free energy at 298.15 K (Hartree): -399.82754
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1473.1482860171
Atomization energy at 298.15 K (kcal/mol): -1482.006203061
Atomization enthalpy at 298.15 K (kcal/mol): -1490.303754568
Atomization free energy at 298.15 K (kcal/mol): -1372.051566045