Molecule SMILES: CC1CN(CC1C)C=O
Rotational constants A, B, C (GHz): 2.74257, 1.14136, 0.9502
Dipole moment mu (Debye): 4.3107
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1333.1359
Zero-point vibrational energy (Hartree): 0.194997
Internal energy at 0 K (Hartree): -404.39666
Internal energy at 298.15 K (Hartree): -404.387194
Enthalpy at 298.15 K (Hartree): -404.386249
Free energy at 298.15 K (Hartree): -404.431215
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -2081.614897903
Atomization energy at 298.15 K (kcal/mol): -2095.2274506401
Atomization enthalpy at 298.15 K (kcal/mol): -2107.674719164
Atomization free energy at 298.15 K (kcal/mol): -1933.679023644