Molecule SMILES: N#CC12CC(CO1)CO2
Rotational constants A, B, C (GHz): 3.41544, 1.51094, 1.34832
Dipole moment mu (Debye): 5.9078
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 966.1192
Zero-point vibrational energy (Hartree): 0.126418
Internal energy at 0 K (Hartree): -437.896736
Internal energy at 298.15 K (Hartree): -437.889843
Enthalpy at 298.15 K (Hartree): -437.888899
Free energy at 298.15 K (Hartree): -437.927981
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1632.260095566
Atomization energy at 298.15 K (kcal/mol): -1642.155284987
Atomization enthalpy at 298.15 K (kcal/mol): -1651.04520499
Atomization free energy at 298.15 K (kcal/mol): -1522.104028161