Molecule SMILES: CCN1CC2(C1=O)CC2
Rotational constants A, B, C (GHz): 3.31528, 1.0747, 0.92003
Dipole moment mu (Debye): 3.5314
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1354.7511
Zero-point vibrational energy (Hartree): 0.170688
Internal energy at 0 K (Hartree): -403.162571
Internal energy at 298.15 K (Hartree): -403.153277
Enthalpy at 298.15 K (Hartree): -403.152332
Free energy at 298.15 K (Hartree): -403.197431
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1935.0645635161
Atomization energy at 298.15 K (kcal/mol): -1947.0079423131
Atomization enthalpy at 298.15 K (kcal/mol): -1958.269218827
Atomization free energy at 298.15 K (kcal/mol): -1800.691041274