Molecule SMILES: CCC1CN1CC=O
Rotational constants A, B, C (GHz): 5.54991, 0.89079, 0.8329
Dipole moment mu (Debye): 3.0688
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1400.2157
Zero-point vibrational energy (Hartree): 0.163192
Internal energy at 0 K (Hartree): -365.039191
Internal energy at 298.15 K (Hartree): -365.030046
Enthalpy at 298.15 K (Hartree): -365.029101
Free energy at 298.15 K (Hartree): -365.074022
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1761.490554044
Atomization energy at 298.15 K (kcal/mol): -1772.6382514291
Atomization enthalpy at 298.15 K (kcal/mol): -1783.307159447
Atomization free energy at 298.15 K (kcal/mol): -1636.2259524461