Molecule SMILES: OC1CC11CCC11CN1
Rotational constants A, B, C (GHz): 2.7864, 1.30974, 1.11377
Dipole moment mu (Debye): 1.0854
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1169.6537
Zero-point vibrational energy (Hartree): 0.170017
Internal energy at 0 K (Hartree): -403.083769
Internal energy at 298.15 K (Hartree): -403.074729
Enthalpy at 298.15 K (Hartree): -403.073785
Free energy at 298.15 K (Hartree): -403.118016
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1885.6155992981
Atomization energy at 298.15 K (kcal/mol): -1897.7183653811
Atomization enthalpy at 298.15 K (kcal/mol): -1908.980269404
Atomization free energy at 298.15 K (kcal/mol): -1750.8574140391