Molecule SMILES: CC1CN2CC2CCO1
Rotational constants A, B, C (GHz): 2.63902, 1.46321, 1.03268
Dipole moment mu (Debye): 0.872
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1215.2988
Zero-point vibrational energy (Hartree): 0.195817
Internal energy at 0 K (Hartree): -404.325692
Internal energy at 298.15 K (Hartree): -404.317325
Enthalpy at 298.15 K (Hartree): -404.316381
Free energy at 298.15 K (Hartree): -404.358177
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -2037.081839191
Atomization energy at 298.15 K (kcal/mol): -2051.384024319
Atomization enthalpy at 298.15 K (kcal/mol): -2063.831920352
Atomization free energy at 298.15 K (kcal/mol): -1887.847021302