Molecule SMILES: CN1CC23CC(C)(C2)C13
Rotational constants A, B, C (GHz): 3.0786, 1.36692, 1.15386
Dipole moment mu (Debye): 0.6751
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1182.9042
Zero-point vibrational energy (Hartree): 0.193793
Internal energy at 0 K (Hartree): -367.084786
Internal energy at 298.15 K (Hartree): -367.076379
Enthalpy at 298.15 K (Hartree): -367.075435
Free energy at 298.15 K (Hartree): -367.117069
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -2022.5870088
Atomization energy at 298.15 K (kcal/mol): -2036.864721077
Atomization enthalpy at 298.15 K (kcal/mol): -2049.31261711
Atomization free energy at 298.15 K (kcal/mol): -1873.481457765