Molecule SMILES: C1CC2C3C=CC(C1)C23
Rotational constants A, B, C (GHz): 2.65628, 1.92026, 1.51973
Dipole moment mu (Debye): 0.2616
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 968.2535
Zero-point vibrational energy (Hartree): 0.187341
Internal energy at 0 K (Hartree): -349.966228
Internal energy at 298.15 K (Hartree): -349.959408
Enthalpy at 298.15 K (Hartree): -349.958464
Free energy at 298.15 K (Hartree): -349.997034
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -2097.137588036
Atomization energy at 298.15 K (kcal/mol): -2111.5232318611
Atomization enthalpy at 298.15 K (kcal/mol): -2123.378131889
Atomization free energy at 298.15 K (kcal/mol): -1954.098794013