Molecule SMILES: C1NC11CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.91215, 1.29831, 1.27829
Dipole moment mu (Debye): 1.4782
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 993.7982
Zero-point vibrational energy (Hartree): 0.141952
Internal energy at 0 K (Hartree): -363.796845
Internal energy at 298.15 K (Hartree): -363.789645
Enthalpy at 298.15 K (Hartree): -363.788701
Free energy at 298.15 K (Hartree): -363.828744
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1609.758877844
Atomization energy at 298.15 K (kcal/mol): -1620.3499747461
Atomization enthalpy at 298.15 K (kcal/mol): -1629.833518263
Atomization free energy at 298.15 K (kcal/mol): -1496.02538163