Molecule SMILES: OC12CC(C1)CC=CC2
Rotational constants A, B, C (GHz): 2.67129, 1.65801, 1.24202
Dipole moment mu (Debye): 1.2429
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1070.6141
Zero-point vibrational energy (Hartree): 0.184439
Internal energy at 0 K (Hartree): -387.096949
Internal energy at 298.15 K (Hartree): -387.089096
Enthalpy at 298.15 K (Hartree): -387.088152
Free energy at 298.15 K (Hartree): -387.128588
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -2042.490339262
Atomization energy at 298.15 K (kcal/mol): -2056.2271387811
Atomization enthalpy at 298.15 K (kcal/mol): -2068.082038809
Atomization free energy at 298.15 K (kcal/mol): -1899.718236564