Molecule SMILES: OC1C2CN2C(=O)C1O
Rotational constants A, B, C (GHz): 2.35518, 1.97374, 1.34058
Dipole moment mu (Debye): 2.0284
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 947.7375
Zero-point vibrational energy (Hartree): 0.12535
Internal energy at 0 K (Hartree): -475.020091
Internal energy at 298.15 K (Hartree): -475.01264
Enthalpy at 298.15 K (Hartree): -475.011696
Free energy at 298.15 K (Hartree): -475.051878
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1572.990615498
Atomization energy at 298.15 K (kcal/mol): -1582.535027388
Atomization enthalpy at 298.15 K (kcal/mol): -1591.424947391
Atomization free energy at 298.15 K (kcal/mol): -1462.918634299