Molecule SMILES: C1CN1C1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.82331, 1.17638, 1.12049
Dipole moment mu (Debye): 1.0766
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1153.6056
Zero-point vibrational energy (Hartree): 0.172385
Internal energy at 0 K (Hartree): -365.895082
Internal energy at 298.15 K (Hartree): -365.887873
Enthalpy at 298.15 K (Hartree): -365.886929
Free energy at 298.15 K (Hartree): -365.926844
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1903.888661378
Atomization energy at 298.15 K (kcal/mol): -1917.1410239491
Atomization enthalpy at 298.15 K (kcal/mol): -1928.402927972
Atomization free energy at 298.15 K (kcal/mol): -1767.827139926