Molecule SMILES: CCCCc1cn[nH]n1
Rotational constants A, B, C (GHz): 5.36629, 0.65242, 0.63635
Dipole moment mu (Debye): 0.6054
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1817.2634
Zero-point vibrational energy (Hartree): 0.172838
Internal energy at 0 K (Hartree): -399.347984
Internal energy at 298.15 K (Hartree): -399.338823
Enthalpy at 298.15 K (Hartree): -399.337879
Free energy at 298.15 K (Hartree): -399.383628
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1890.537779894
Atomization energy at 298.15 K (kcal/mol): -1902.563989879
Atomization enthalpy at 298.15 K (kcal/mol): -1913.825893902
Atomization free energy at 298.15 K (kcal/mol): -1756.2960345421