Molecule SMILES: CC1CC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.10495, 1.80025, 1.40152
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 981.7745
Zero-point vibrational energy (Hartree): 0.173038
Internal energy at 0 K (Hartree): -365.907263
Internal energy at 298.15 K (Hartree): -365.900308
Enthalpy at 298.15 K (Hartree): -365.899364
Free energy at 298.15 K (Hartree): -365.938236
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1911.532348507
Atomization energy at 298.15 K (kcal/mol): -1924.9440983641
Atomization enthalpy at 298.15 K (kcal/mol): -1936.206002387
Atomization free energy at 298.15 K (kcal/mol): -1774.9757224541