Molecule SMILES: C1CC=CCCC=CC1
Rotational constants A, B, C (GHz): 1.94439, 1.75758, 1.06601
Dipole moment mu (Debye): 0.048
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1217.6289
Zero-point vibrational energy (Hartree): 0.208854
Internal energy at 0 K (Hartree): -351.166813
Internal energy at 298.15 K (Hartree): -351.158386
Enthalpy at 298.15 K (Hartree): -351.157442
Free energy at 298.15 K (Hartree): -351.199312
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -2222.663860887
Atomization energy at 298.15 K (kcal/mol): -2237.8182032371
Atomization enthalpy at 298.15 K (kcal/mol): -2250.859095275
Atomization free energy at 298.15 K (kcal/mol): -2067.3164778291