Molecule SMILES: CC1C2C(C1C)C2(C)C
Rotational constants A, B, C (GHz): 2.70197, 1.1465, 1.05595
Dipole moment mu (Debye): 0.0661
Isotropic polarizability alpha (Bohr^3): 93.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1357.2216
Zero-point vibrational energy (Hartree): 0.227526
Internal energy at 0 K (Hartree): -352.341296
Internal energy at 298.15 K (Hartree): -352.331137
Enthalpy at 298.15 K (Hartree): -352.330193
Free energy at 298.15 K (Hartree): -352.375293
Heat capacity at 298.15 K (cal/mol K): 39.694
Atomization energy at 0 K (kcal/mol): -2331.81089382
Atomization energy at 298.15 K (kcal/mol): -2347.6554960701
Atomization enthalpy at 298.15 K (kcal/mol): -2361.882380118
Atomization free energy at 298.15 K (kcal/mol): -2164.0325574721