Molecule SMILES: OC12CN3C1C2C3=O
Rotational constants A, B, C (GHz): 4.9234, 1.85495, 1.70349
Dipole moment mu (Debye): 3.7703
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 751.7763
Zero-point vibrational energy (Hartree): 0.095538
Internal energy at 0 K (Hartree): -398.539154
Internal energy at 298.15 K (Hartree): -398.532975
Enthalpy at 298.15 K (Hartree): -398.532031
Free energy at 298.15 K (Hartree): -398.569253
Heat capacity at 298.15 K (cal/mol K): 24.188
Atomization energy at 0 K (kcal/mol): -1312.06484319
Atomization energy at 298.15 K (kcal/mol): -1319.7417882961
Atomization enthalpy at 298.15 K (kcal/mol): -1326.853347793
Atomization free energy at 298.15 K (kcal/mol): -1223.687730648