Molecule SMILES: CC1C2C=CCC(C)C12
Rotational constants A, B, C (GHz): 2.0686, 1.68945, 1.31385
Dipole moment mu (Debye): 0.2857
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1136.8923
Zero-point vibrational energy (Hartree): 0.207484
Internal energy at 0 K (Hartree): -351.165416
Internal energy at 298.15 K (Hartree): -351.156609
Enthalpy at 298.15 K (Hartree): -351.155665
Free energy at 298.15 K (Hartree): -351.198333
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -2221.787230814
Atomization energy at 298.15 K (kcal/mol): -2236.7031197441
Atomization enthalpy at 298.15 K (kcal/mol): -2249.744011782
Atomization free energy at 298.15 K (kcal/mol): -2066.7021465181