Molecule SMILES: CCCCn1nccn1
Rotational constants A, B, C (GHz): 5.27816, 0.70056, 0.68249
Dipole moment mu (Debye): 0.8294
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1728.6187
Zero-point vibrational energy (Hartree): 0.172571
Internal energy at 0 K (Hartree): -399.346046
Internal energy at 298.15 K (Hartree): -399.336896
Enthalpy at 298.15 K (Hartree): -399.335952
Free energy at 298.15 K (Hartree): -399.383116
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1889.321667452
Atomization energy at 298.15 K (kcal/mol): -1901.3547800361
Atomization enthalpy at 298.15 K (kcal/mol): -1912.616684059
Atomization free energy at 298.15 K (kcal/mol): -1755.974749934