Molecule SMILES: CC1CC2=CC(C)CC12
Rotational constants A, B, C (GHz): 3.00862, 1.21638, 1.08751
Dipole moment mu (Debye): 0.4396
Isotropic polarizability alpha (Bohr^3): 92.69
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1265.3471
Zero-point vibrational energy (Hartree): 0.206635
Internal energy at 0 K (Hartree): -351.150336
Internal energy at 298.15 K (Hartree): -351.14157
Enthalpy at 298.15 K (Hartree): -351.140626
Free energy at 298.15 K (Hartree): -351.183435
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -2212.324395094
Atomization energy at 298.15 K (kcal/mol): -2227.2660118931
Atomization enthalpy at 298.15 K (kcal/mol): -2240.306903931
Atomization free energy at 298.15 K (kcal/mol): -2057.353517436