Molecule SMILES: C1C2C3C4CCCC13N24
Rotational constants A, B, C (GHz): 3.30939, 1.8895, 1.4656
Dipole moment mu (Debye): 1.5505
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 943.6274
Zero-point vibrational energy (Hartree): 0.174457
Internal energy at 0 K (Hartree): -365.93476
Internal energy at 298.15 K (Hartree): -365.928237
Enthalpy at 298.15 K (Hartree): -365.927293
Free energy at 298.15 K (Hartree): -365.965193
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1928.78696348
Atomization energy at 298.15 K (kcal/mol): -1942.4697972251
Atomization enthalpy at 298.15 K (kcal/mol): -1953.731701248
Atomization free energy at 298.15 K (kcal/mol): -1791.8914825671