Molecule SMILES: CN1CC1C1(C)CN1
Rotational constants A, B, C (GHz): 3.33854, 1.53499, 1.46996
Dipole moment mu (Debye): 0.8402
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 988.1665
Zero-point vibrational energy (Hartree): 0.17651
Internal energy at 0 K (Hartree): -345.120965
Internal energy at 298.15 K (Hartree): -345.1123
Enthalpy at 298.15 K (Hartree): -345.111356
Free energy at 298.15 K (Hartree): -345.154151
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1800.533536515
Atomization energy at 298.15 K (kcal/mol): -1812.8709909641
Atomization enthalpy at 298.15 K (kcal/mol): -1824.133522496
Atomization free energy at 298.15 K (kcal/mol): -1667.499118479