Molecule SMILES: CN1CCC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.73837, 1.33091, 0.96021
Dipole moment mu (Debye): 3.0556
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1240.1056
Zero-point vibrational energy (Hartree): 0.171649
Internal energy at 0 K (Hartree): -440.305561
Internal energy at 298.15 K (Hartree): -440.296892
Enthalpy at 298.15 K (Hartree): -440.295948
Free energy at 298.15 K (Hartree): -440.338649
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1888.1162226631
Atomization energy at 298.15 K (kcal/mol): -1900.4511670761
Atomization enthalpy at 298.15 K (kcal/mol): -1911.713071099
Atomization free energy at 298.15 K (kcal/mol): -1752.374730801