Molecule SMILES: CN1CC1CC(=O)CO
Rotational constants A, B, C (GHz): 3.58209, 0.80883, 0.774
Dipole moment mu (Debye): 3.3018
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1549.239
Zero-point vibrational energy (Hartree): 0.168246
Internal energy at 0 K (Hartree): -440.262099
Internal energy at 298.15 K (Hartree): -440.252077
Enthalpy at 298.15 K (Hartree): -440.251133
Free energy at 298.15 K (Hartree): -440.299191
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1860.843426505
Atomization energy at 298.15 K (kcal/mol): -1872.329351241
Atomization enthalpy at 298.15 K (kcal/mol): -1883.591255264
Atomization free energy at 298.15 K (kcal/mol): -1727.614480679