Molecule SMILES: CCCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.70012, 1.01315, 0.9229
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1390.5093
Zero-point vibrational energy (Hartree): 0.193948
Internal energy at 0 K (Hartree): -367.131486
Internal energy at 298.15 K (Hartree): -367.122656
Enthalpy at 298.15 K (Hartree): -367.121711
Free energy at 298.15 K (Hartree): -367.165252
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -2051.8916791
Atomization energy at 298.15 K (kcal/mol): -2065.9039550701
Atomization enthalpy at 298.15 K (kcal/mol): -2078.351223594
Atomization free energy at 298.15 K (kcal/mol): -1903.7167239121