Molecule SMILES: CC1CC2C3CC1C23C
Rotational constants A, B, C (GHz): 2.80201, 1.38781, 1.36737
Dipole moment mu (Debye): 0.374
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1133.906
Zero-point vibrational energy (Hartree): 0.207527
Internal energy at 0 K (Hartree): -351.15147
Internal energy at 298.15 K (Hartree): -351.143127
Enthalpy at 298.15 K (Hartree): -351.142183
Free energy at 298.15 K (Hartree): -351.183704
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -2213.0359903001
Atomization energy at 298.15 K (kcal/mol): -2228.2430434061
Atomization enthalpy at 298.15 K (kcal/mol): -2241.283935444
Atomization free energy at 298.15 K (kcal/mol): -2057.522317357