Molecule SMILES: CN1C2CC(O)C(O)C12
Rotational constants A, B, C (GHz): 2.1548, 1.69061, 1.50008
Dipole moment mu (Debye): 2.6187
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1019.8116
Zero-point vibrational energy (Hartree): 0.171866
Internal energy at 0 K (Hartree): -440.251382
Internal energy at 298.15 K (Hartree): -440.242757
Enthalpy at 298.15 K (Hartree): -440.241812
Free energy at 298.15 K (Hartree): -440.284311
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1854.118412552
Atomization energy at 298.15 K (kcal/mol): -1866.480967361
Atomization enthalpy at 298.15 K (kcal/mol): -1877.742243875
Atomization free energy at 298.15 K (kcal/mol): -1718.277146759