Molecule SMILES: CC(O)C1=CNC(=O)O1
Rotational constants A, B, C (GHz): 3.45904, 1.06388, 0.97286
Dipole moment mu (Debye): 3.7765
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1238.4477
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -475.077494
Internal energy at 298.15 K (Hartree): -475.068804
Enthalpy at 298.15 K (Hartree): -475.067859
Free energy at 298.15 K (Hartree): -475.111276
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1609.0115146251
Atomization energy at 298.15 K (kcal/mol): -1617.778442864
Atomization enthalpy at 298.15 K (kcal/mol): -1626.667735358
Atomization free energy at 298.15 K (kcal/mol): -1500.191413881