Molecule SMILES: CCN(CC1CC1)C=O
Rotational constants A, B, C (GHz): 2.3027, 1.0927, 0.83156
Dipole moment mu (Debye): 3.7171
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1477.3088
Zero-point vibrational energy (Hartree): 0.193836
Internal energy at 0 K (Hartree): -404.363635
Internal energy at 298.15 K (Hartree): -404.353617
Enthalpy at 298.15 K (Hartree): -404.352673
Free energy at 298.15 K (Hartree): -404.399636
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -2060.891413178
Atomization energy at 298.15 K (kcal/mol): -2074.157580947
Atomization enthalpy at 298.15 K (kcal/mol): -2086.60547698
Atomization free energy at 298.15 K (kcal/mol): -1913.862916933