Molecule SMILES: CC(C)(C)C1CC2CN12
Rotational constants A, B, C (GHz): 2.75373, 1.25911, 1.16035
Dipole moment mu (Debye): 1.4762
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1234.4907
Zero-point vibrational energy (Hartree): 0.216742
Internal energy at 0 K (Hartree): -368.370401
Internal energy at 298.15 K (Hartree): -368.360822
Enthalpy at 298.15 K (Hartree): -368.359878
Free energy at 298.15 K (Hartree): -368.404068
Heat capacity at 298.15 K (cal/mol K): 37.89
Atomization energy at 0 K (kcal/mol): -2201.4703719211
Atomization energy at 298.15 K (kcal/mol): -2216.7897491381
Atomization enthalpy at 298.15 K (kcal/mol): -2230.423637181
Atomization free energy at 298.15 K (kcal/mol): -2039.8623315701