Molecule SMILES: C1C2C1C1(CC1)C21CC1
Rotational constants A, B, C (GHz): 2.11122, 1.97391, 1.30275
Dipole moment mu (Debye): 0.3235
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1069.7552
Zero-point vibrational energy (Hartree): 0.18286
Internal energy at 0 K (Hartree): -349.892925
Internal energy at 298.15 K (Hartree): -349.884985
Enthalpy at 298.15 K (Hartree): -349.884041
Free energy at 298.15 K (Hartree): -349.924955
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -2051.139295809
Atomization energy at 298.15 K (kcal/mol): -2064.822129554
Atomization enthalpy at 298.15 K (kcal/mol): -2076.677029582
Atomization free energy at 298.15 K (kcal/mol): -1908.8685728021