Molecule SMILES: CCC12C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.18953, 1.47317, 1.43806
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1035.2995
Zero-point vibrational energy (Hartree): 0.172641
Internal energy at 0 K (Hartree): -365.966405
Internal energy at 298.15 K (Hartree): -365.958946
Enthalpy at 298.15 K (Hartree): -365.958002
Free energy at 298.15 K (Hartree): -365.998338
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1948.6444857851
Atomization energy at 298.15 K (kcal/mol): -1961.7399711061
Atomization enthalpy at 298.15 K (kcal/mol): -1973.001875129
Atomization free energy at 298.15 K (kcal/mol): -1812.6902683721