Molecule SMILES: CC1C2CCC1(C)C=C2
Rotational constants A, B, C (GHz): 2.09306, 1.93542, 1.53231
Dipole moment mu (Debye): 0.1765
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1043.9687
Zero-point vibrational energy (Hartree): 0.207836
Internal energy at 0 K (Hartree): -351.176918
Internal energy at 298.15 K (Hartree): -351.168677
Enthalpy at 298.15 K (Hartree): -351.167733
Free energy at 298.15 K (Hartree): -351.20873
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -2229.004839332
Atomization energy at 298.15 K (kcal/mol): -2244.2758983561
Atomization enthalpy at 298.15 K (kcal/mol): -2257.316790394
Atomization free energy at 298.15 K (kcal/mol): -2073.2263575911