Molecule SMILES: CC1C2CCC=CC12C
Rotational constants A, B, C (GHz): 2.0672, 1.62235, 1.33099
Dipole moment mu (Debye): 0.2145
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1150.9373
Zero-point vibrational energy (Hartree): 0.207029
Internal energy at 0 K (Hartree): -351.167401
Internal energy at 298.15 K (Hartree): -351.158439
Enthalpy at 298.15 K (Hartree): -351.157495
Free energy at 298.15 K (Hartree): -351.200383
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -2223.032836179
Atomization energy at 298.15 K (kcal/mol): -2237.8514612141
Atomization enthalpy at 298.15 K (kcal/mol): -2250.892353252
Atomization free energy at 298.15 K (kcal/mol): -2067.988539968