Molecule SMILES: NC(=O)C1(CC=O)CO1
Rotational constants A, B, C (GHz): 2.39018, 1.25136, 1.00054
Dipole moment mu (Debye): 3.9055
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1199.8721
Zero-point vibrational energy (Hartree): 0.121681
Internal energy at 0 K (Hartree): -475.042114
Internal energy at 298.15 K (Hartree): -475.032865
Enthalpy at 298.15 K (Hartree): -475.031921
Free energy at 298.15 K (Hartree): -475.077227
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1586.8102462051
Atomization energy at 298.15 K (kcal/mol): -1595.2263969131
Atomization enthalpy at 298.15 K (kcal/mol): -1604.116316916
Atomization free energy at 298.15 K (kcal/mol): -1478.82535994