Molecule SMILES: C1C(CN1)(C=O)OC=O
Rotational constants A, B, C (GHz): 2.45594, 1.34333, 1.02353
Dipole moment mu (Debye): 5.9285
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1163.1954
Zero-point vibrational energy (Hartree): 0.122288
Internal energy at 0 K (Hartree): -475.01251
Internal energy at 298.15 K (Hartree): -475.003791
Enthalpy at 298.15 K (Hartree): -475.002846
Free energy at 298.15 K (Hartree): -475.046691
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1568.2334697691
Atomization energy at 298.15 K (kcal/mol): -1576.982200247
Atomization enthalpy at 298.15 K (kcal/mol): -1585.871492741
Atomization free energy at 298.15 K (kcal/mol): -1459.6637451161