Molecule SMILES: CCCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.97208, 0.87756, 0.8108
Dipole moment mu (Debye): 1.7333
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1520.9163
Zero-point vibrational energy (Hartree): 0.194417
Internal energy at 0 K (Hartree): -367.116436
Internal energy at 298.15 K (Hartree): -367.107637
Enthalpy at 298.15 K (Hartree): -367.106693
Free energy at 298.15 K (Hartree): -367.150479
Heat capacity at 298.15 K (cal/mol K): 33.977
Atomization energy at 0 K (kcal/mol): -2042.4476686501
Atomization energy at 298.15 K (kcal/mol): -2056.4793973991
Atomization enthalpy at 298.15 K (kcal/mol): -2068.927293432
Atomization free energy at 298.15 K (kcal/mol): -1894.4465334551