Molecule SMILES: CC1CC2(C1)CC=CC2
Rotational constants A, B, C (GHz): 4.1483, 1.01188, 0.96447
Dipole moment mu (Debye): 0.1499
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1353.0185
Zero-point vibrational energy (Hartree): 0.206708
Internal energy at 0 K (Hartree): -351.164949
Internal energy at 298.15 K (Hartree): -351.15631
Enthalpy at 298.15 K (Hartree): -351.155366
Free energy at 298.15 K (Hartree): -351.198258
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -2221.494184111
Atomization energy at 298.15 K (kcal/mol): -2236.5154945531
Atomization enthalpy at 298.15 K (kcal/mol): -2249.556386591
Atomization free energy at 298.15 K (kcal/mol): -2066.6550833431