Molecule SMILES: CC1C2CC(C)=CC12
Rotational constants A, B, C (GHz): 3.56347, 1.62172, 1.56722
Dipole moment mu (Debye): 0.2547
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 960.6781
Zero-point vibrational energy (Hartree): 0.177698
Internal energy at 0 K (Hartree): -311.879572
Internal energy at 298.15 K (Hartree): -311.871678
Enthalpy at 298.15 K (Hartree): -311.870734
Free energy at 298.15 K (Hartree): -311.911298
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1946.60821908
Atomization energy at 298.15 K (kcal/mol): -1959.430737986
Atomization enthalpy at 298.15 K (kcal/mol): -1970.693269518
Atomization free energy at 298.15 K (kcal/mol): -1813.273851742