Molecule SMILES: CC(O)C1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.46082, 1.46077, 1.07321
Dipole moment mu (Debye): 2.2613
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1167.668
Zero-point vibrational energy (Hartree): 0.169951
Internal energy at 0 K (Hartree): -440.229088
Internal energy at 298.15 K (Hartree): -440.219796
Enthalpy at 298.15 K (Hartree): -440.218852
Free energy at 298.15 K (Hartree): -440.263044
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1840.1287269061
Atomization energy at 298.15 K (kcal/mol): -1852.072733212
Atomization enthalpy at 298.15 K (kcal/mol): -1863.3346372351
Atomization free energy at 298.15 K (kcal/mol): -1704.931912856