Molecule SMILES: CC1(C)NC1CN1CC1
Rotational constants A, B, C (GHz): 4.00769, 0.82022, 0.78599
Dipole moment mu (Debye): 0.9299
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1590.6716
Zero-point vibrational energy (Hartree): 0.204754
Internal energy at 0 K (Hartree): -384.41959
Internal energy at 298.15 K (Hartree): -384.409575
Enthalpy at 298.15 K (Hartree): -384.408631
Free energy at 298.15 K (Hartree): -384.454844
Heat capacity at 298.15 K (cal/mol K): 37.405
Atomization energy at 0 K (kcal/mol): -2083.7327407781
Atomization energy at 298.15 K (kcal/mol): -2097.8893438181
Atomization enthalpy at 298.15 K (kcal/mol): -2110.930235856
Atomization free energy at 298.15 K (kcal/mol): -1929.497931177