Molecule SMILES: CCCn1cnnc1
Rotational constants A, B, C (GHz): 6.72016, 1.07143, 0.99942
Dipole moment mu (Debye): 6.2455
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1188.5808
Zero-point vibrational energy (Hartree): 0.143787
Internal energy at 0 K (Hartree): -360.063199
Internal energy at 298.15 K (Hartree): -360.055369
Enthalpy at 298.15 K (Hartree): -360.054425
Free energy at 298.15 K (Hartree): -360.09656
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1616.023300191
Atomization energy at 298.15 K (kcal/mol): -1626.218438914
Atomization enthalpy at 298.15 K (kcal/mol): -1635.701982431
Atomization free energy at 298.15 K (kcal/mol): -1502.847031969