Molecule SMILES: CN1C(=O)C(O)C11CC1
Rotational constants A, B, C (GHz): 2.14507, 1.73325, 1.09042
Dipole moment mu (Debye): 2.6544
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1126.9532
Zero-point vibrational energy (Hartree): 0.145849
Internal energy at 0 K (Hartree): -439.081286
Internal energy at 298.15 K (Hartree): -439.071851
Enthalpy at 298.15 K (Hartree): -439.070906
Free energy at 298.15 K (Hartree): -439.115755
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1747.724261602
Atomization energy at 298.15 K (kcal/mol): -1757.801428633
Atomization enthalpy at 298.15 K (kcal/mol): -1767.876713137
Atomization free energy at 298.15 K (kcal/mol): -1626.220321441