Molecule SMILES: O=CC12CC1CN1CC21
Rotational constants A, B, C (GHz): 2.86492, 1.51512, 1.25287
Dipole moment mu (Debye): 3.5164
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1042.3601
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -401.921828
Internal energy at 298.15 K (Hartree): -401.914445
Enthalpy at 298.15 K (Hartree): -401.913501
Free energy at 298.15 K (Hartree): -401.953596
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1784.3387842431
Atomization energy at 298.15 K (kcal/mol): -1795.704227251
Atomization enthalpy at 298.15 K (kcal/mol): -1805.780139264
Atomization free energy at 298.15 K (kcal/mol): -1661.395965945