Molecule SMILES: CCC1N(CC)CC1=O
Rotational constants A, B, C (GHz): 2.51803, 1.12253, 0.82815
Dipole moment mu (Debye): 2.5583
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1459.4941
Zero-point vibrational energy (Hartree): 0.192031
Internal energy at 0 K (Hartree): -404.346812
Internal energy at 298.15 K (Hartree): -404.336625
Enthalpy at 298.15 K (Hartree): -404.335681
Free energy at 298.15 K (Hartree): -404.382316
Heat capacity at 298.15 K (cal/mol K): 36.853
Atomization energy at 0 K (kcal/mol): -2050.334829271
Atomization energy at 298.15 K (kcal/mol): -2063.4949480191
Atomization enthalpy at 298.15 K (kcal/mol): -2075.942844052
Atomization free energy at 298.15 K (kcal/mol): -1902.994461053