Molecule SMILES: CN1CC11C2C3CC2C13
Rotational constants A, B, C (GHz): 4.25106, 1.26941, 1.15502
Dipole moment mu (Debye): 1.1543
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1133.6232
Zero-point vibrational energy (Hartree): 0.171296
Internal energy at 0 K (Hartree): -365.897315
Internal energy at 298.15 K (Hartree): -365.889761
Enthalpy at 298.15 K (Hartree): -365.888816
Free energy at 298.15 K (Hartree): -365.929079
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1905.289888975
Atomization energy at 298.15 K (kcal/mol): -1918.3257609411
Atomization enthalpy at 298.15 K (kcal/mol): -1929.587037455
Atomization free energy at 298.15 K (kcal/mol): -1769.229622541