Molecule SMILES: C1CC2C1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.92738, 1.52913, 1.43538
Dipole moment mu (Debye): 0.179
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3675
Electronic spatial extent r2 (Bohr^2): 998.1675
Zero-point vibrational energy (Hartree): 0.186623
Internal energy at 0 K (Hartree): -349.907661
Internal energy at 298.15 K (Hartree): -349.901214
Enthalpy at 298.15 K (Hartree): -349.90027
Free energy at 298.15 K (Hartree): -349.938212
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -2060.3862684331
Atomization energy at 298.15 K (kcal/mol): -2075.0059731151
Atomization enthalpy at 298.15 K (kcal/mol): -2086.860873143
Atomization free energy at 298.15 K (kcal/mol): -1917.1874596151