Molecule SMILES: CC12CCC34CN(C13)C24
Rotational constants A, B, C (GHz): 2.83954, 2.01695, 1.40621
Dipole moment mu (Debye): 1.9119
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 971.1756
Zero-point vibrational energy (Hartree): 0.172584
Internal energy at 0 K (Hartree): -365.912136
Internal energy at 298.15 K (Hartree): -365.905049
Enthalpy at 298.15 K (Hartree): -365.904105
Free energy at 298.15 K (Hartree): -365.943041
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1914.590199864
Atomization energy at 298.15 K (kcal/mol): -1927.9191185331
Atomization enthalpy at 298.15 K (kcal/mol): -1939.181022556
Atomization free energy at 298.15 K (kcal/mol): -1777.9909031991