Molecule SMILES: CCCC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.37703, 0.91188, 0.89239
Dipole moment mu (Debye): 1.8636
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1438.1384
Zero-point vibrational energy (Hartree): 0.194937
Internal energy at 0 K (Hartree): -367.14144
Internal energy at 298.15 K (Hartree): -367.132853
Enthalpy at 298.15 K (Hartree): -367.131909
Free energy at 298.15 K (Hartree): -367.175151
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -2058.137903686
Atomization energy at 298.15 K (kcal/mol): -2072.3026643431
Atomization enthalpy at 298.15 K (kcal/mol): -2084.750560376
Atomization free energy at 298.15 K (kcal/mol): -1909.9284355031