Molecule SMILES: CCc1c(cc[nH]1)C
Rotational constants A, B, C (GHz): 2.94394, 1.81574, 1.22674
Dipole moment mu (Debye): 1.6904
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1038.4708
Zero-point vibrational energy (Hartree): 0.166038
Internal energy at 0 K (Hartree): -327.977758
Internal energy at 298.15 K (Hartree): -327.969081
Enthalpy at 298.15 K (Hartree): -327.968137
Free energy at 298.15 K (Hartree): -328.011558
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1859.61664641
Atomization energy at 298.15 K (kcal/mol): -1871.0586455161
Atomization enthalpy at 298.15 K (kcal/mol): -1881.728181043
Atomization free energy at 298.15 K (kcal/mol): -1733.961106705