Molecule SMILES: CCC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 3.32378, 1.40823, 1.38025
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1056.6712
Zero-point vibrational energy (Hartree): 0.172654
Internal energy at 0 K (Hartree): -365.961259
Internal energy at 298.15 K (Hartree): -365.953815
Enthalpy at 298.15 K (Hartree): -365.952871
Free energy at 298.15 K (Hartree): -365.993196
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1945.415324471
Atomization energy at 298.15 K (kcal/mol): -1958.5202224271
Atomization enthalpy at 298.15 K (kcal/mol): -1969.78212645
Atomization free energy at 298.15 K (kcal/mol): -1809.4636170941