Molecule SMILES: CC1CN1CCC=O
Rotational constants A, B, C (GHz): 5.28518, 0.85599, 0.80465
Dipole moment mu (Debye): 2.8375
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1432.7941
Zero-point vibrational energy (Hartree): 0.163236
Internal energy at 0 K (Hartree): -365.040203
Internal energy at 298.15 K (Hartree): -365.03106
Enthalpy at 298.15 K (Hartree): -365.030116
Free energy at 298.15 K (Hartree): -365.075166
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1762.125593152
Atomization energy at 298.15 K (kcal/mol): -1773.2745455551
Atomization enthalpy at 298.15 K (kcal/mol): -1783.944081082
Atomization free energy at 298.15 K (kcal/mol): -1636.943822742