Molecule SMILES: CN1CC11CCC11CN1
Rotational constants A, B, C (GHz): 2.68513, 1.38248, 1.17256
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1167.3624
Zero-point vibrational energy (Hartree): 0.182603
Internal energy at 0 K (Hartree): -383.200218
Internal energy at 298.15 K (Hartree): -383.191452
Enthalpy at 298.15 K (Hartree): -383.190508
Free energy at 298.15 K (Hartree): -383.233514
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1946.417456344
Atomization energy at 298.15 K (kcal/mol): -1959.5807126371
Atomization enthalpy at 298.15 K (kcal/mol): -1971.435612665
Atomization free energy at 298.15 K (kcal/mol): -1804.3249458931