Molecule SMILES: OC1CC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.18628, 1.99521, 1.31298
Dipole moment mu (Debye): 3.55
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1001.276
Zero-point vibrational energy (Hartree): 0.149486
Internal energy at 0 K (Hartree): -439.105248
Internal energy at 298.15 K (Hartree): -439.097458
Enthalpy at 298.15 K (Hartree): -439.096514
Free energy at 298.15 K (Hartree): -439.137713
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1762.7606322601
Atomization energy at 298.15 K (kcal/mol): -1773.8700515961
Atomization enthalpy at 298.15 K (kcal/mol): -1783.945963609
Atomization free energy at 298.15 K (kcal/mol): -1639.999164063