Molecule SMILES: CC12C3C4C5C4C1C5C23
Rotational constants A, B, C (GHz): 3.56728, 1.76124, 1.75471
Dipole moment mu (Debye): 0.152
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 889.9624
Zero-point vibrational energy (Hartree): 0.161679
Internal energy at 0 K (Hartree): -348.701738
Internal energy at 298.15 K (Hartree): -348.695417
Enthalpy at 298.15 K (Hartree): -348.694473
Free energy at 298.15 K (Hartree): -348.731943
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1931.51035254
Atomization energy at 298.15 K (kcal/mol): -1944.4320178681
Atomization enthalpy at 298.15 K (kcal/mol): -1955.100925886
Atomization free energy at 298.15 K (kcal/mol): -1801.4653873801