Molecule SMILES: O=CCC1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.11948, 1.08804, 0.84999
Dipole moment mu (Debye): 5.3272
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1325.251
Zero-point vibrational energy (Hartree): 0.147961
Internal energy at 0 K (Hartree): -439.149272
Internal energy at 298.15 K (Hartree): -439.140723
Enthalpy at 298.15 K (Hartree): -439.139778
Free energy at 298.15 K (Hartree): -439.183182
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1790.3860884761
Atomization energy at 298.15 K (kcal/mol): -1801.019228481
Atomization enthalpy at 298.15 K (kcal/mol): -1811.094512985
Atomization free energy at 298.15 K (kcal/mol): -1668.5313707841