Molecule SMILES: C1CCN(CC1)C=O
Rotational constants A, B, C (GHz): 3.90044, 1.54121, 1.222
Dipole moment mu (Debye): 3.9533
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1014.9529
Zero-point vibrational energy (Hartree): 0.168576
Internal energy at 0 K (Hartree): -365.112825
Internal energy at 298.15 K (Hartree): -365.105424
Enthalpy at 298.15 K (Hartree): -365.10448
Free energy at 298.15 K (Hartree): -365.144676
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1807.69655175
Atomization energy at 298.15 K (kcal/mol): -1819.9386248311
Atomization enthalpy at 298.15 K (kcal/mol): -1830.608160358
Atomization free energy at 298.15 K (kcal/mol): -1680.561973332