Molecule SMILES: CCCCn1ccnn1
Rotational constants A, B, C (GHz): 5.35445, 0.68505, 0.66812
Dipole moment mu (Debye): 4.6551
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1751.1743
Zero-point vibrational energy (Hartree): 0.172152
Internal energy at 0 K (Hartree): -399.338438
Internal energy at 298.15 K (Hartree): -399.329348
Enthalpy at 298.15 K (Hartree): -399.328404
Free energy at 298.15 K (Hartree): -399.373875
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1884.54757898
Atomization energy at 298.15 K (kcal/mol): -1896.618342104
Atomization enthalpy at 298.15 K (kcal/mol): -1907.880246127
Atomization free energy at 298.15 K (kcal/mol): -1750.175939265