Molecule SMILES: CC1C2C3C4CCC13N24
Rotational constants A, B, C (GHz): 3.62436, 1.60354, 1.36934
Dipole moment mu (Debye): 1.6237
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1009.7183
Zero-point vibrational energy (Hartree): 0.173089
Internal energy at 0 K (Hartree): -365.922055
Internal energy at 298.15 K (Hartree): -365.915053
Enthalpy at 298.15 K (Hartree): -365.914109
Free energy at 298.15 K (Hartree): -365.953014
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1920.8144616351
Atomization energy at 298.15 K (kcal/mol): -1934.1967185691
Atomization enthalpy at 298.15 K (kcal/mol): -1945.458622592
Atomization free energy at 298.15 K (kcal/mol): -1784.2490504561