Molecule SMILES: C1C(CN1C(=O)C=O)O
Rotational constants A, B, C (GHz): 3.12617, 1.09203, 0.84897
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1296.5481
Zero-point vibrational energy (Hartree): 0.122481
Internal energy at 0 K (Hartree): -475.029347
Internal energy at 298.15 K (Hartree): -475.020261
Enthalpy at 298.15 K (Hartree): -475.019317
Free energy at 298.15 K (Hartree): -475.064334
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1578.798838802
Atomization energy at 298.15 K (kcal/mol): -1587.317273477
Atomization enthalpy at 298.15 K (kcal/mol): -1596.20719348
Atomization free energy at 298.15 K (kcal/mol): -1470.734886403