Molecule SMILES: CC1(O)CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.69859, 1.37749, 1.22153
Dipole moment mu (Debye): 1.7498
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1114.4932
Zero-point vibrational energy (Hartree): 0.17097
Internal energy at 0 K (Hartree): -440.271078
Internal energy at 298.15 K (Hartree): -440.262272
Enthalpy at 298.15 K (Hartree): -440.261328
Free energy at 298.15 K (Hartree): -440.304051
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1866.4778298161
Atomization energy at 298.15 K (kcal/mol): -1878.7268054961
Atomization enthalpy at 298.15 K (kcal/mol): -1889.988709519
Atomization free energy at 298.15 K (kcal/mol): -1730.664174419