Molecule SMILES: C1CC12C(=O)OCCN2
Rotational constants A, B, C (GHz): 2.53157, 1.77259, 1.18053
Dipole moment mu (Debye): 3.8987
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1050.4728
Zero-point vibrational energy (Hartree): 0.149744
Internal energy at 0 K (Hartree): -439.103207
Internal energy at 298.15 K (Hartree): -439.095488
Enthalpy at 298.15 K (Hartree): -439.094544
Free energy at 298.15 K (Hartree): -439.135513
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1761.4798863911
Atomization energy at 298.15 K (kcal/mol): -1772.633858866
Atomization enthalpy at 298.15 K (kcal/mol): -1782.709770879
Atomization free energy at 298.15 K (kcal/mol): -1638.618644263