Molecule SMILES: CN1CC(C1)(CC=O)O
Rotational constants A, B, C (GHz): 3.55592, 0.97487, 0.94729
Dipole moment mu (Debye): 3.2438
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1341.0383
Zero-point vibrational energy (Hartree): 0.168249
Internal energy at 0 K (Hartree): -440.266461
Internal energy at 298.15 K (Hartree): -440.256967
Enthalpy at 298.15 K (Hartree): -440.256022
Free energy at 298.15 K (Hartree): -440.300979
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1863.580620763
Atomization energy at 298.15 K (kcal/mol): -1875.397870251
Atomization enthalpy at 298.15 K (kcal/mol): -1886.659146765
Atomization free energy at 298.15 K (kcal/mol): -1728.736466771