Molecule SMILES: C1CC2CC=CCC2=C1
Rotational constants A, B, C (GHz): 3.18171, 1.45937, 1.06049
Dipole moment mu (Debye): 0.1471
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1167.8181
Zero-point vibrational energy (Hartree): 0.185946
Internal energy at 0 K (Hartree): -349.991554
Internal energy at 298.15 K (Hartree): -349.983907
Enthalpy at 298.15 K (Hartree): -349.982963
Free energy at 298.15 K (Hartree): -350.023879
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -2113.0298809701
Atomization energy at 298.15 K (kcal/mol): -2126.8965748521
Atomization enthalpy at 298.15 K (kcal/mol): -2138.75147488
Atomization free energy at 298.15 K (kcal/mol): -1970.9442731181