Molecule SMILES: C1C(CN1C=O)CC=O
Rotational constants A, B, C (GHz): 4.96001, 0.72968, 0.68355
Dipole moment mu (Debye): 3.4438
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1599.2529
Zero-point vibrational energy (Hartree): 0.146226
Internal energy at 0 K (Hartree): -439.099986
Internal energy at 298.15 K (Hartree): -439.090539
Enthalpy at 298.15 K (Hartree): -439.089595
Free energy at 298.15 K (Hartree): -439.137549
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1759.458679902
Atomization energy at 298.15 K (kcal/mol): -1769.528316825
Atomization enthalpy at 298.15 K (kcal/mol): -1779.604228838
Atomization free energy at 298.15 K (kcal/mol): -1639.896252587