Molecule SMILES: CC1CCN2CC2CO1
Rotational constants A, B, C (GHz): 2.799, 1.41589, 1.11004
Dipole moment mu (Debye): 1.0117
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1181.441
Zero-point vibrational energy (Hartree): 0.195762
Internal energy at 0 K (Hartree): -404.32508
Internal energy at 298.15 K (Hartree): -404.316687
Enthalpy at 298.15 K (Hartree): -404.315743
Free energy at 298.15 K (Hartree): -404.357688
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -2036.6978036831
Atomization energy at 298.15 K (kcal/mol): -2050.9836735771
Atomization enthalpy at 298.15 K (kcal/mol): -2063.43156961
Atomization free energy at 298.15 K (kcal/mol): -1887.540169401