Molecule SMILES: CC12C3CC11CCN2C31
Rotational constants A, B, C (GHz): 2.55801, 2.06487, 1.74469
Dipole moment mu (Debye): 1.456
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 913.8913
Zero-point vibrational energy (Hartree): 0.172759
Internal energy at 0 K (Hartree): -365.917363
Internal energy at 298.15 K (Hartree): -365.910258
Enthalpy at 298.15 K (Hartree): -365.909314
Free energy at 298.15 K (Hartree): -365.948299
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1917.8701894071
Atomization energy at 298.15 K (kcal/mol): -1931.1878129141
Atomization enthalpy at 298.15 K (kcal/mol): -1942.449716937
Atomization free energy at 298.15 K (kcal/mol): -1781.2903455211