Molecule SMILES: CN1CC11C(O)CC1=O
Rotational constants A, B, C (GHz): 2.22205, 1.62938, 1.1341
Dipole moment mu (Debye): 4.39
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1116.0778
Zero-point vibrational energy (Hartree): 0.145264
Internal energy at 0 K (Hartree): -439.048993
Internal energy at 298.15 K (Hartree): -439.039961
Enthalpy at 298.15 K (Hartree): -439.039017
Free energy at 298.15 K (Hartree): -439.082789
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1727.460113465
Atomization energy at 298.15 K (kcal/mol): -1737.790166623
Atomization enthalpy at 298.15 K (kcal/mol): -1747.866078636
Atomization free energy at 298.15 K (kcal/mol): -1605.533859747