Molecule SMILES: C1NC11CCCC11CN1
Rotational constants A, B, C (GHz): 2.05549, 2.00346, 1.26365
Dipole moment mu (Debye): 1.5891
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1072.9055
Zero-point vibrational energy (Hartree): 0.185182
Internal energy at 0 K (Hartree): -383.230083
Internal energy at 298.15 K (Hartree): -383.22204
Enthalpy at 298.15 K (Hartree): -383.221096
Free energy at 298.15 K (Hartree): -383.262739
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1965.158012629
Atomization energy at 298.15 K (kcal/mol): -1978.7749579291
Atomization enthalpy at 298.15 K (kcal/mol): -1990.629857957
Atomization free energy at 298.15 K (kcal/mol): -1822.663896418