Molecule SMILES: C1C2C1C1CC3CC1C23
Rotational constants A, B, C (GHz): 3.40183, 1.75494, 1.65987
Dipole moment mu (Debye): 0.1973
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 925.0487
Zero-point vibrational energy (Hartree): 0.187954
Internal energy at 0 K (Hartree): -349.925833
Internal energy at 298.15 K (Hartree): -349.919798
Enthalpy at 298.15 K (Hartree): -349.918854
Free energy at 298.15 K (Hartree): -349.955728
Heat capacity at 298.15 K (cal/mol K): 27.666
Atomization energy at 0 K (kcal/mol): -2071.7893619811
Atomization energy at 298.15 K (kcal/mol): -2086.6676003711
Atomization enthalpy at 298.15 K (kcal/mol): -2098.522500399
Atomization free energy at 298.15 K (kcal/mol): -1928.1789072591