Molecule SMILES: OC1C2C3CN3C2C1=O
Rotational constants A, B, C (GHz): 2.53044, 1.82924, 1.47906
Dipole moment mu (Debye): 2.2549
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 922.7415
Zero-point vibrational energy (Hartree): 0.123838
Internal energy at 0 K (Hartree): -437.810415
Internal energy at 298.15 K (Hartree): -437.80285
Enthalpy at 298.15 K (Hartree): -437.801906
Free energy at 298.15 K (Hartree): -437.842462
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1578.092891177
Atomization energy at 298.15 K (kcal/mol): -1587.56639455
Atomization enthalpy at 298.15 K (kcal/mol): -1596.456314553
Atomization free energy at 298.15 K (kcal/mol): -1468.44008599