Molecule SMILES: C1C2CC=CCC1C=C2
Rotational constants A, B, C (GHz): 2.22939, 2.06492, 1.47276
Dipole moment mu (Debye): 0.1668
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 997.851
Zero-point vibrational energy (Hartree): 0.186733
Internal energy at 0 K (Hartree): -349.978863
Internal energy at 298.15 K (Hartree): -349.9717
Enthalpy at 298.15 K (Hartree): -349.970756
Free energy at 298.15 K (Hartree): -350.01001
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -2105.066164251
Atomization energy at 298.15 K (kcal/mol): -2119.2365724891
Atomization enthalpy at 298.15 K (kcal/mol): -2131.091472517
Atomization free energy at 298.15 K (kcal/mol): -1962.2413507971