Molecule SMILES: CC12NC1(C)C(O)C2O
Rotational constants A, B, C (GHz): 1.98425, 1.81378, 1.23165
Dipole moment mu (Debye): 2.0023
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1102.2255
Zero-point vibrational energy (Hartree): 0.16926
Internal energy at 0 K (Hartree): -440.250322
Internal energy at 298.15 K (Hartree): -440.240763
Enthalpy at 298.15 K (Hartree): -440.239819
Free energy at 298.15 K (Hartree): -440.284026
Heat capacity at 298.15 K (cal/mol K): 36.284
Atomization energy at 0 K (kcal/mol): -1853.453253012
Atomization energy at 298.15 K (kcal/mol): -1865.2297144151
Atomization enthalpy at 298.15 K (kcal/mol): -1876.491618438
Atomization free energy at 298.15 K (kcal/mol): -1718.098306694