Molecule SMILES: CCCn1cnnn1
Rotational constants A, B, C (GHz): 6.9096, 1.09944, 1.02438
Dipole moment mu (Debye): 5.964
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1152.3543
Zero-point vibrational energy (Hartree): 0.131746
Internal energy at 0 K (Hartree): -376.09151
Internal energy at 298.15 K (Hartree): -376.083867
Enthalpy at 298.15 K (Hartree): -376.082923
Free energy at 298.15 K (Hartree): -376.124685
Heat capacity at 298.15 K (cal/mol K): 26.534
Atomization energy at 0 K (kcal/mol): -1485.1845361461
Atomization energy at 298.15 K (kcal/mol): -1494.607838799
Atomization enthalpy at 298.15 K (kcal/mol): -1503.498386311
Atomization free energy at 298.15 K (kcal/mol): -1378.268925217