Molecule SMILES: CC1(C)C2CC=CC12C
Rotational constants A, B, C (GHz): 2.25461, 1.65547, 1.30061
Dipole moment mu (Debye): 0.1424
Isotropic polarizability alpha (Bohr^3): 91.14
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1134.9354
Zero-point vibrational energy (Hartree): 0.205025
Internal energy at 0 K (Hartree): -351.165657
Internal energy at 298.15 K (Hartree): -351.156265
Enthalpy at 298.15 K (Hartree): -351.155321
Free energy at 298.15 K (Hartree): -351.198768
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2221.9384604831
Atomization energy at 298.15 K (kcal/mol): -2236.4872566481
Atomization enthalpy at 298.15 K (kcal/mol): -2249.528148686
Atomization free energy at 298.15 K (kcal/mol): -2066.975112933