Molecule SMILES: CCC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.07722, 1.34439, 1.16825
Dipole moment mu (Debye): 0.2624
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1181.6083
Zero-point vibrational energy (Hartree): 0.207766
Internal energy at 0 K (Hartree): -351.162207
Internal energy at 298.15 K (Hartree): -351.153928
Enthalpy at 298.15 K (Hartree): -351.152983
Free energy at 298.15 K (Hartree): -351.194649
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -2219.7735544331
Atomization energy at 298.15 K (kcal/mol): -2235.0207681151
Atomization enthalpy at 298.15 K (kcal/mol): -2248.061032644
Atomization free energy at 298.15 K (kcal/mol): -2064.3904033621