Molecule SMILES: OC12CN3C1C2C3C=O
Rotational constants A, B, C (GHz): 4.58994, 1.10343, 1.01967
Dipole moment mu (Debye): 3.1157
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1145.7632
Zero-point vibrational energy (Hartree): 0.123257
Internal energy at 0 K (Hartree): -437.799793
Internal energy at 298.15 K (Hartree): -437.792159
Enthalpy at 298.15 K (Hartree): -437.791215
Free energy at 298.15 K (Hartree): -437.832194
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1571.4274905791
Atomization energy at 298.15 K (kcal/mol): -1580.8576958311
Atomization enthalpy at 298.15 K (kcal/mol): -1589.747615834
Atomization free energy at 298.15 K (kcal/mol): -1461.996823578