Molecule SMILES: CC1=CC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.76724, 1.77863, 1.41606
Dipole moment mu (Debye): 0.3024
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1015.1386
Zero-point vibrational energy (Hartree): 0.185653
Internal energy at 0 K (Hartree): -349.970765
Internal energy at 298.15 K (Hartree): -349.963422
Enthalpy at 298.15 K (Hartree): -349.962477
Free energy at 298.15 K (Hartree): -350.002109
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -2099.984596369
Atomization energy at 298.15 K (kcal/mol): -2114.0420529871
Atomization enthalpy at 298.15 K (kcal/mol): -2125.896325506
Atomization free energy at 298.15 K (kcal/mol): -1957.2834021881