Molecule SMILES: CCC1CN1C(=O)CO
Rotational constants A, B, C (GHz): 2.82004, 1.04752, 0.83295
Dipole moment mu (Debye): 4.0319
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1423.3585
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -440.287448
Internal energy at 298.15 K (Hartree): -440.277611
Enthalpy at 298.15 K (Hartree): -440.276667
Free energy at 298.15 K (Hartree): -440.322703
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1876.750152146
Atomization energy at 298.15 K (kcal/mol): -1888.352166047
Atomization enthalpy at 298.15 K (kcal/mol): -1899.61407007
Atomization free energy at 298.15 K (kcal/mol): -1742.368472287