Molecule SMILES: CCC1=CCCC11CN1
Rotational constants A, B, C (GHz): 2.11671, 1.58131, 1.06828
Dipole moment mu (Debye): 1.6245
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1232.7009
Zero-point vibrational energy (Hartree): 0.195308
Internal energy at 0 K (Hartree): -367.208613
Internal energy at 298.15 K (Hartree): -367.199583
Enthalpy at 298.15 K (Hartree): -367.198639
Free energy at 298.15 K (Hartree): -367.242516
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -2100.2895657431
Atomization energy at 298.15 K (kcal/mol): -2114.1763399131
Atomization enthalpy at 298.15 K (kcal/mol): -2126.624235946
Atomization free energy at 298.15 K (kcal/mol): -1952.2005792881