Molecule SMILES: C1CC12CC=CC=CC2
Rotational constants A, B, C (GHz): 2.65152, 1.53462, 1.16844
Dipole moment mu (Debye): 0.4802
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1133.738
Zero-point vibrational energy (Hartree): 0.184728
Internal energy at 0 K (Hartree): -349.95681
Internal energy at 298.15 K (Hartree): -349.948712
Enthalpy at 298.15 K (Hartree): -349.947768
Free energy at 298.15 K (Hartree): -349.990095
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -2091.2277082741
Atomization energy at 298.15 K (kcal/mol): -2104.8113955971
Atomization enthalpy at 298.15 K (kcal/mol): -2116.666295625
Atomization free energy at 298.15 K (kcal/mol): -1949.7445090621