Molecule SMILES: CCCn1cccc1
Rotational constants A, B, C (GHz): 6.24866, 1.07821, 0.99745
Dipole moment mu (Debye): 2.1575
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1228.8836
Zero-point vibrational energy (Hartree): 0.166881
Internal energy at 0 K (Hartree): -327.96747
Internal energy at 298.15 K (Hartree): -327.959323
Enthalpy at 298.15 K (Hartree): -327.958379
Free energy at 298.15 K (Hartree): -328.000865
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1853.160833818
Atomization energy at 298.15 K (kcal/mol): -1864.935412694
Atomization enthalpy at 298.15 K (kcal/mol): -1875.604948221
Atomization free energy at 298.15 K (kcal/mol): -1727.251152968