Molecule SMILES: OC1COC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.9005, 1.35326, 0.95439
Dipole moment mu (Debye): 5.1795
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1164.2549
Zero-point vibrational energy (Hartree): 0.124135
Internal energy at 0 K (Hartree): -475.038391
Internal energy at 298.15 K (Hartree): -475.030115
Enthalpy at 298.15 K (Hartree): -475.029171
Free energy at 298.15 K (Hartree): -475.072027
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1584.474030198
Atomization energy at 298.15 K (kcal/mol): -1593.500747163
Atomization enthalpy at 298.15 K (kcal/mol): -1602.390667166
Atomization free energy at 298.15 K (kcal/mol): -1475.56231314