Molecule SMILES: CCCn1cccn1
Rotational constants A, B, C (GHz): 6.46988, 1.10757, 1.01978
Dipole moment mu (Debye): 2.2172
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1191.503
Zero-point vibrational energy (Hartree): 0.155716
Internal energy at 0 K (Hartree): -344.013451
Internal energy at 298.15 K (Hartree): -344.005543
Enthalpy at 298.15 K (Hartree): -344.004599
Free energy at 298.15 K (Hartree): -344.046823
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1733.410153803
Atomization energy at 298.15 K (kcal/mol): -1744.445527077
Atomization enthalpy at 298.15 K (kcal/mol): -1754.522066599
Atomization free energy at 298.15 K (kcal/mol): -1613.863414213