Molecule SMILES: CCC12CC(C1)C(C)=C2
Rotational constants A, B, C (GHz): 3.12703, 1.17886, 1.03796
Dipole moment mu (Debye): 0.1691
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1304.502
Zero-point vibrational energy (Hartree): 0.205962
Internal energy at 0 K (Hartree): -351.139656
Internal energy at 298.15 K (Hartree): -351.130661
Enthalpy at 298.15 K (Hartree): -351.129716
Free energy at 298.15 K (Hartree): -351.172996
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -2205.622598974
Atomization energy at 298.15 K (kcal/mol): -2220.4205162121
Atomization enthalpy at 298.15 K (kcal/mol): -2233.460780741
Atomization free energy at 298.15 K (kcal/mol): -2050.8029509851