Molecule SMILES: CC1=CC2C3CC1CC23
Rotational constants A, B, C (GHz): 3.01137, 1.63809, 1.47388
Dipole moment mu (Debye): 0.3522
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1012.0187
Zero-point vibrational energy (Hartree): 0.186306
Internal energy at 0 K (Hartree): -349.984876
Internal energy at 298.15 K (Hartree): -349.977761
Enthalpy at 298.15 K (Hartree): -349.976817
Free energy at 298.15 K (Hartree): -350.015883
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -2108.839375868
Atomization energy at 298.15 K (kcal/mol): -2123.0399045381
Atomization enthalpy at 298.15 K (kcal/mol): -2134.894804566
Atomization free energy at 298.15 K (kcal/mol): -1965.926711154