Molecule SMILES: CN1CC(C1)C(=O)CO
Rotational constants A, B, C (GHz): 4.9361, 0.76761, 0.74436
Dipole moment mu (Debye): 2.2672
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1582.9729
Zero-point vibrational energy (Hartree): 0.169447
Internal energy at 0 K (Hartree): -440.27039
Internal energy at 298.15 K (Hartree): -440.26077
Enthalpy at 298.15 K (Hartree): -440.259825
Free energy at 298.15 K (Hartree): -440.306811
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1866.0461036241
Atomization energy at 298.15 K (kcal/mol): -1877.784286978
Atomization enthalpy at 298.15 K (kcal/mol): -1889.045563492
Atomization free energy at 298.15 K (kcal/mol): -1732.396099259