Molecule SMILES: CC1CCC=CC2CC12
Rotational constants A, B, C (GHz): 2.27961, 1.62858, 1.06818
Dipole moment mu (Debye): 0.3626
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1212.9297
Zero-point vibrational energy (Hartree): 0.208314
Internal energy at 0 K (Hartree): -351.159743
Internal energy at 298.15 K (Hartree): -351.15123
Enthalpy at 298.15 K (Hartree): -351.150286
Free energy at 298.15 K (Hartree): -351.192623
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -2218.227372257
Atomization energy at 298.15 K (kcal/mol): -2233.3277488331
Atomization enthalpy at 298.15 K (kcal/mol): -2246.368640871
Atomization free energy at 298.15 K (kcal/mol): -2063.1190701281