Molecule SMILES: CC1C=CC2CCC12C
Rotational constants A, B, C (GHz): 2.16005, 1.75607, 1.35212
Dipole moment mu (Debye): 0.1478
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1108.0345
Zero-point vibrational energy (Hartree): 0.206631
Internal energy at 0 K (Hartree): -351.166874
Internal energy at 298.15 K (Hartree): -351.158156
Enthalpy at 298.15 K (Hartree): -351.157212
Free energy at 298.15 K (Hartree): -351.199548
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -2222.7021389361
Atomization energy at 298.15 K (kcal/mol): -2237.6738761671
Atomization enthalpy at 298.15 K (kcal/mol): -2250.714768205
Atomization free energy at 298.15 K (kcal/mol): -2067.4645699531