Molecule SMILES: CN1CC1(C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.54166, 1.33318, 1.17072
Dipole moment mu (Debye): 2.7378
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1218.7972
Zero-point vibrational energy (Hartree): 0.204345
Internal energy at 0 K (Hartree): -384.423002
Internal energy at 298.15 K (Hartree): -384.412905
Enthalpy at 298.15 K (Hartree): -384.411961
Free energy at 298.15 K (Hartree): -384.45741
Heat capacity at 298.15 K (cal/mol K): 38.365
Atomization energy at 0 K (kcal/mol): -2085.873801486
Atomization energy at 298.15 K (kcal/mol): -2099.9789487881
Atomization enthalpy at 298.15 K (kcal/mol): -2113.019840826
Atomization free energy at 298.15 K (kcal/mol): -1931.108119271