Molecule SMILES: CC1(C)CCCN2CC12
Rotational constants A, B, C (GHz): 2.30797, 1.5939, 1.2633
Dipole moment mu (Debye): 1.4024
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1153.0737
Zero-point vibrational energy (Hartree): 0.218982
Internal energy at 0 K (Hartree): -368.40319
Internal energy at 298.15 K (Hartree): -368.394315
Enthalpy at 298.15 K (Hartree): -368.393371
Free energy at 298.15 K (Hartree): -368.435957
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -2222.0457645221
Atomization energy at 298.15 K (kcal/mol): -2237.8069080751
Atomization enthalpy at 298.15 K (kcal/mol): -2251.440796118
Atomization free energy at 298.15 K (kcal/mol): -2059.8729660711