Molecule SMILES: CCCC1(CC)CN1C
Rotational constants A, B, C (GHz): 2.02933, 1.05356, 0.7967
Dipole moment mu (Debye): 1.1307
Isotropic polarizability alpha (Bohr^3): 93.87
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1622.9125
Zero-point vibrational energy (Hartree): 0.23862
Internal energy at 0 K (Hartree): -369.59443
Internal energy at 298.15 K (Hartree): -369.583074
Enthalpy at 298.15 K (Hartree): -369.58213
Free energy at 298.15 K (Hartree): -369.631402
Heat capacity at 298.15 K (cal/mol K): 41.545
Atomization energy at 0 K (kcal/mol): -2341.707965768
Atomization energy at 298.15 K (kcal/mol): -2357.6893649801
Atomization enthalpy at 298.15 K (kcal/mol): -2372.509245033
Atomization free energy at 298.15 K (kcal/mol): -2168.80288089