Molecule SMILES: C1CC2C1C1CC=CC21
Rotational constants A, B, C (GHz): 2.84582, 1.69274, 1.56797
Dipole moment mu (Debye): 0.1627
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 980.3364
Zero-point vibrational energy (Hartree): 0.186079
Internal energy at 0 K (Hartree): -349.938096
Internal energy at 298.15 K (Hartree): -349.931152
Enthalpy at 298.15 K (Hartree): -349.930208
Free energy at 298.15 K (Hartree): -349.9692
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -2079.484504848
Atomization energy at 298.15 K (kcal/mol): -2093.7923375571
Atomization enthalpy at 298.15 K (kcal/mol): -2105.647237585
Atomization free energy at 298.15 K (kcal/mol): -1936.6327085071