Molecule SMILES: CCCCn1ccnc1
Rotational constants A, B, C (GHz): 5.29699, 0.67437, 0.6525
Dipole moment mu (Debye): 4.205
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1794.3731
Zero-point vibrational energy (Hartree): 0.184186
Internal energy at 0 K (Hartree): -383.315517
Internal energy at 298.15 K (Hartree): -383.306261
Enthalpy at 298.15 K (Hartree): -383.305316
Free energy at 298.15 K (Hartree): -383.351021
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -2018.768616535
Atomization energy at 298.15 K (kcal/mol): -2031.6243934181
Atomization enthalpy at 298.15 K (kcal/mol): -2043.478665937
Atomization free energy at 298.15 K (kcal/mol): -1878.061645956