Molecule SMILES: NC(=O)C1(CCO)CO1
Rotational constants A, B, C (GHz): 2.39363, 1.15063, 0.91987
Dipole moment mu (Debye): 2.6976
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1303.8766
Zero-point vibrational energy (Hartree): 0.14592
Internal energy at 0 K (Hartree): -476.229507
Internal energy at 298.15 K (Hartree): -476.219695
Enthalpy at 298.15 K (Hartree): -476.218751
Free energy at 298.15 K (Hartree): -476.264836
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1704.0584203281
Atomization energy at 298.15 K (kcal/mol): -1713.8983889571
Atomization enthalpy at 298.15 K (kcal/mol): -1723.97430097
Atomization free energy at 298.15 K (kcal/mol): -1582.8381142351