Molecule SMILES: CCN1CC1C(=O)CO
Rotational constants A, B, C (GHz): 3.66722, 0.84329, 0.77449
Dipole moment mu (Debye): 2.1172
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1543.5003
Zero-point vibrational energy (Hartree): 0.168761
Internal energy at 0 K (Hartree): -440.268929
Internal energy at 298.15 K (Hartree): -440.25906
Enthalpy at 298.15 K (Hartree): -440.258115
Free energy at 298.15 K (Hartree): -440.304388
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -1865.1293129751
Atomization energy at 298.15 K (kcal/mol): -1876.711246588
Atomization enthalpy at 298.15 K (kcal/mol): -1887.972523102
Atomization free energy at 298.15 K (kcal/mol): -1730.8756449521