Molecule SMILES: CC1(CC1)C1CCC=C1
Rotational constants A, B, C (GHz): 3.08187, 1.21934, 1.01504
Dipole moment mu (Debye): 0.2988
Isotropic polarizability alpha (Bohr^3): 90.82
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1282.0139
Zero-point vibrational energy (Hartree): 0.206587
Internal energy at 0 K (Hartree): -351.15958
Internal energy at 298.15 K (Hartree): -351.150666
Enthalpy at 298.15 K (Hartree): -351.149722
Free energy at 298.15 K (Hartree): -351.193228
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -2218.12508829
Atomization energy at 298.15 K (kcal/mol): -2232.9738337571
Atomization enthalpy at 298.15 K (kcal/mol): -2246.014725795
Atomization free energy at 298.15 K (kcal/mol): -2063.498713073