Molecule SMILES: CN1C2CCCC(O)C12
Rotational constants A, B, C (GHz): 1.98356, 1.82996, 1.2667
Dipole moment mu (Debye): 2.5683
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1108.9163
Zero-point vibrational energy (Hartree): 0.195779
Internal energy at 0 K (Hartree): -404.325436
Internal energy at 298.15 K (Hartree): -404.316576
Enthalpy at 298.15 K (Hartree): -404.315632
Free energy at 298.15 K (Hartree): -404.358758
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -2036.9211968871
Atomization energy at 298.15 K (kcal/mol): -2050.9140200781
Atomization enthalpy at 298.15 K (kcal/mol): -2063.361916111
Atomization free energy at 298.15 K (kcal/mol): -1888.2116040311