Molecule SMILES: CCC1CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.69455, 1.2889, 1.01571
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1239.2967
Zero-point vibrational energy (Hartree): 0.170498
Internal energy at 0 K (Hartree): -403.122327
Internal energy at 298.15 K (Hartree): -403.113654
Enthalpy at 298.15 K (Hartree): -403.11271
Free energy at 298.15 K (Hartree): -403.156271
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1909.81109132
Atomization energy at 298.15 K (kcal/mol): -1922.1441532061
Atomization enthalpy at 298.15 K (kcal/mol): -1933.406057229
Atomization free energy at 298.15 K (kcal/mol): -1774.862770834