Molecule SMILES: CC1NC1C1(C)CN1
Rotational constants A, B, C (GHz): 3.18504, 1.63262, 1.35202
Dipole moment mu (Debye): 2.3039
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1009.6631
Zero-point vibrational energy (Hartree): 0.177163
Internal energy at 0 K (Hartree): -345.133654
Internal energy at 298.15 K (Hartree): -345.125059
Enthalpy at 298.15 K (Hartree): -345.124115
Free energy at 298.15 K (Hartree): -345.166994
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1808.495998216
Atomization energy at 298.15 K (kcal/mol): -1820.8773782951
Atomization enthalpy at 298.15 K (kcal/mol): -1832.139909827
Atomization free energy at 298.15 K (kcal/mol): -1675.558216566