Molecule SMILES: CC1CC2C1CCC2C
Rotational constants A, B, C (GHz): 3.13951, 1.17033, 0.96648
Dipole moment mu (Debye): 0.076
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3539
Electronic spatial extent r2 (Bohr^2): 1358.1628
Zero-point vibrational energy (Hartree): 0.230851
Internal energy at 0 K (Hartree): -352.370928
Internal energy at 298.15 K (Hartree): -352.361862
Enthalpy at 298.15 K (Hartree): -352.360918
Free energy at 298.15 K (Hartree): -352.404623
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -2350.405240508
Atomization energy at 298.15 K (kcal/mol): -2366.9357100951
Atomization enthalpy at 298.15 K (kcal/mol): -2381.162594143
Atomization free energy at 298.15 K (kcal/mol): -2182.4373964421