Molecule SMILES: CCCCn1ncnn1
Rotational constants A, B, C (GHz): 5.57226, 0.69776, 0.67384
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1713.3927
Zero-point vibrational energy (Hartree): 0.160691
Internal energy at 0 K (Hartree): -415.385566
Internal energy at 298.15 K (Hartree): -415.376643
Enthalpy at 298.15 K (Hartree): -415.375699
Free energy at 298.15 K (Hartree): -415.420966
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1765.516651788
Atomization energy at 298.15 K (kcal/mol): -1776.803028662
Atomization enthalpy at 298.15 K (kcal/mol): -1787.47193668
Atomization free energy at 298.15 K (kcal/mol): -1637.4991682071