Molecule SMILES: N=COC1CNC1C=O
Rotational constants A, B, C (GHz): 2.31314, 1.38607, 0.94333
Dipole moment mu (Debye): 4.6936
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1223.9823
Zero-point vibrational energy (Hartree): 0.134399
Internal energy at 0 K (Hartree): -455.112279
Internal energy at 298.15 K (Hartree): -455.103078
Enthalpy at 298.15 K (Hartree): -455.102134
Free energy at 298.15 K (Hartree): -455.147971
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1618.568476695
Atomization energy at 298.15 K (kcal/mol): -1627.903300579
Atomization enthalpy at 298.15 K (kcal/mol): -1637.386216587
Atomization free energy at 298.15 K (kcal/mol): -1504.209354008